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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu7-8f69c418/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu7-8f69c418/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCUGGAUAAGUGCCUCGAUAGAACUAGUGUUUCUCUACUGUAGCAUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).)).........................(((....)))((((((........))))))..............._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -343.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058767 (E_RNA) where: Base-Base interactions energy: -11.963 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -443.770044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.770044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.770044 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -198.814 Base-Backbone interact. energy: -0.105 local terms energy: -244.851118 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -411.523029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523029 (E_RNA) where: Base-Base interactions energy: -172.152 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.059 local terms energy: -239.311458 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -403.750856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.750856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.750856 (E_RNA) where: Base-Base interactions energy: -163.448 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.266 local terms energy: -240.037079 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -383.857210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857210 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.312 local terms energy: -221.758997 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -348.779238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.779238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.579238 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.344 local terms energy: -209.289611 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: -7.200 (S_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: -343.353238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.353238 (E_RNA) where: Base-Base interactions energy: -16.368 where: short stacking energy: -16.368 Base-Backbone interact. energy: -0.000 local terms energy: -326.985331 where: bonds (distance) C4'-P energy: -81.151 bonds (distance) P-C4' energy: -74.901 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -70.958 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -343.078452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.078452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078452 (E_RNA) where: Base-Base interactions energy: -14.333 where: short stacking energy: -14.333 Base-Backbone interact. energy: -0.000 local terms energy: -328.745595 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -343.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301690 (E_RNA) where: Base-Base interactions energy: -14.556 where: short stacking energy: -14.556 Base-Backbone interact. energy: -0.000 local terms energy: -328.745595 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -343.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.302277 (E_RNA) where: Base-Base interactions energy: -14.557 where: short stacking energy: -14.557 Base-Backbone interact. energy: -0.000 local terms energy: -328.745595 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -342.457691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.457691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.457691 (E_RNA) where: Base-Base interactions energy: -14.557 where: short stacking energy: -14.557 Base-Backbone interact. energy: -0.000 local terms energy: -327.900478 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -520.361686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961686 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -174.350 Base-Backbone interact. energy: 2.532 local terms energy: -243.657242 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: -14.400 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -428.715180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.715180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.715180 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.794 local terms energy: -253.774444 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -668.841614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.841614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.041614 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -184.453 Base-Backbone interact. energy: -1.753 local terms energy: -251.508007 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: -19.800 (S_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: -498.331674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731674 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -139.322 Base-Backbone interact. energy: 0.282 local terms energy: -190.454490 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: -39.600 (S_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: -405.849768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.849768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.649768 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.872 local terms energy: -172.710450 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: -25.200 (S_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: -416.599587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.799587 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.146 local terms energy: -170.236378 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: -28.800 (S_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: -327.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.809429 (E_RNA) where: Base-Base interactions energy: -119.111 where: short stacking energy: -96.342 Base-Backbone interact. energy: -1.734 local terms energy: -195.965256 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: -10.800 (S_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: -341.979409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.979409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.779409 (E_RNA) where: Base-Base interactions energy: -157.849 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.852 local terms energy: -158.077945 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: -25.200 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -276.549180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.549180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.749180 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.736 local terms energy: -154.866115 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: 5.687 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. 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: -306.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130947 (E_RNA) where: Base-Base interactions energy: -124.564 where: short stacking energy: -100.108 Base-Backbone interact. energy: -2.455 local terms energy: -158.112638 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: 4.469 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -610.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511816 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.464 local terms energy: -244.947172 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -14.400 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -459.262993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.862993 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -137.105 Base-Backbone interact. energy: 4.337 local terms energy: -214.983433 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: -14.400 (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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -648.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.262753 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.508 local terms energy: -224.483213 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: -21.600 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -599.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703588 (E_RNA) where: Base-Base interactions energy: -344.994 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.230 local terms energy: -203.479502 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -485.590234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790234 (E_RNA) where: Base-Base interactions energy: -248.103 where: short stacking energy: -117.984 Base-Backbone interact. energy: 0.698 local terms energy: -209.386011 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: -28.800 (S_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: -474.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.469400 (E_RNA) where: Base-Base interactions energy: -230.847 where: short stacking energy: -144.039 Base-Backbone interact. energy: -1.463 local terms energy: -193.159071 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: -48.600 (S_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: -511.189139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.989139 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -137.788 Base-Backbone interact. energy: 1.241 local terms energy: -183.832274 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: -61.200 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -352.114112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.114112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.314112 (E_RNA) where: Base-Base interactions energy: -166.222 where: short stacking energy: -109.140 Base-Backbone interact. energy: -1.445 local terms energy: -155.647857 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. 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: -345.621631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.621631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821631 (E_RNA) where: Base-Base interactions energy: -153.309 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.275 local terms energy: -145.237646 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: -46.800 (S_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: -285.152131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.152131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152131 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.712 local terms energy: -146.841076 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: 10.187 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. 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: -705.807384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.807384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.207384 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -187.442 Base-Backbone interact. energy: 1.024 local terms energy: -235.688846 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -39.600 (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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -717.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.416998 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -204.722 Base-Backbone interact. energy: -1.668 local terms energy: -260.599064 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -41.400 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -486.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.953366 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.887 local terms energy: -216.265003 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: -7.200 (S_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: 5 Temperature: 1.050000 Total energy: -681.347501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.347501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.747501 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -187.892 Base-Backbone interact. energy: -3.373 local terms energy: -234.916921 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: -48.600 (S_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: 5 Temperature: 1.100000 Total energy: -508.075478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475478 (E_RNA) where: Base-Base interactions energy: -289.000 where: short stacking energy: -144.599 Base-Backbone interact. energy: 4.765 local terms energy: -202.240588 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: -21.600 (S_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: -574.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.823597 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -123.733 Base-Backbone interact. energy: -1.037 local terms energy: -184.955868 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. 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: -455.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.229811 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -120.838 Base-Backbone interact. energy: -2.973 local terms energy: -173.798049 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: -48.600 (S_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: -387.590415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.790415 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -77.278 Base-Backbone interact. energy: -2.033 local terms energy: -169.578805 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: -46.800 (S_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: -338.691285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.091285 (E_RNA) where: Base-Base interactions energy: -157.871 where: short stacking energy: -95.189 Base-Backbone interact. energy: -1.161 local terms energy: -140.058927 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: -39.600 (S_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: -284.083231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.083231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.883231 (E_RNA) where: Base-Base interactions energy: -104.766 where: short stacking energy: -60.044 Base-Backbone interact. energy: -1.482 local terms energy: -161.634672 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -785.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.382662 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -219.405 Base-Backbone interact. energy: -2.562 local terms energy: -260.651622 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: -43.200 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -680.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.309891 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -167.134 Base-Backbone interact. energy: 0.368 local terms energy: -234.254140 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: -39.600 (S_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: 6 Temperature: 1.000000 Total energy: -756.780126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.780126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.380126 (E_RNA) where: Base-Base interactions energy: -465.270 where: short stacking energy: -220.395 Base-Backbone interact. energy: -0.884 local terms energy: -240.226708 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -524.147631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.947631 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -149.977 Base-Backbone interact. energy: 0.607 local terms energy: -204.152841 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: -7.200 (S_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: -656.507548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.507548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.507548 (E_RNA) where: Base-Base interactions energy: -358.857 where: short stacking energy: -152.148 Base-Backbone interact. energy: -1.902 local terms energy: -223.748382 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: -72.000 (S_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: 6 Temperature: 1.150000 Total energy: -541.333728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.733728 (E_RNA) where: Base-Base interactions energy: -319.265 where: short stacking energy: -155.476 Base-Backbone interact. energy: 0.502 local terms energy: -200.970405 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -490.730539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.330539 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.035 local terms energy: -187.110875 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -422.034199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.034199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634199 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.433 local terms energy: -191.603601 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: -50.400 (S_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: -379.748868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.548868 (E_RNA) where: Base-Base interactions energy: -172.025 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.593 local terms energy: -163.931305 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: -43.200 (S_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: -269.756288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.756288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.556288 (E_RNA) where: Base-Base interactions energy: -95.815 where: short stacking energy: -64.492 Base-Backbone interact. energy: 0.257 local terms energy: -157.998154 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: 10.874 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -799.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.336869 (E_RNA) where: Base-Base interactions energy: -485.533 where: short stacking energy: -218.988 Base-Backbone interact. energy: -2.212 local terms energy: -259.592563 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -52.200 (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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -787.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.312936 (E_RNA) where: Base-Base interactions energy: -486.484 where: short stacking energy: -210.882 Base-Backbone interact. energy: -0.595 local terms energy: -250.234432 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -627.308655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.308655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708655 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -150.435 Base-Backbone interact. energy: 1.635 local terms energy: -228.360122 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: -30.600 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -709.201842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.201842 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -169.480 Base-Backbone interact. energy: -1.902 local terms energy: -220.893830 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -520.078240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.078240 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -140.604 Base-Backbone interact. energy: -1.076 local terms energy: -225.426370 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -547.120881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.120881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520881 (E_RNA) where: Base-Base interactions energy: -308.134 where: short stacking energy: -148.786 Base-Backbone interact. energy: -1.903 local terms energy: -206.484441 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -543.622974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.622974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622974 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.277 local terms energy: -206.034573 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -427.937756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.937756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937756 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -98.883 Base-Backbone interact. energy: -1.713 local terms energy: -171.288777 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: -45.000 (S_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: 7 Temperature: 1.300000 Total energy: -415.485996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.485996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.485996 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -80.915 Base-Backbone interact. energy: -1.419 local terms energy: -163.380470 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: -45.000 (S_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: -306.428305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.428305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.028305 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -68.958 Base-Backbone interact. energy: 1.026 local terms energy: -110.891653 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: 16.495 Dist. restrs. and SS energy: -41.400 (S_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: 8 Temperature: 0.900000 Total energy: -836.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.132747 (E_RNA) where: Base-Base interactions energy: -508.605 where: short stacking energy: -202.317 Base-Backbone interact. energy: -3.700 local terms energy: -273.828185 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -754.620842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.020842 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -200.824 Base-Backbone interact. energy: -2.329 local terms energy: -247.068322 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -678.655793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.655793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.455793 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -157.177 Base-Backbone interact. energy: 1.447 local terms energy: -211.262193 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: -43.200 (S_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: 8 Temperature: 1.050000 Total energy: -763.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.161361 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -180.662 Base-Backbone interact. energy: -1.735 local terms energy: -221.331485 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -552.789926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789926 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -152.603 Base-Backbone interact. energy: -1.646 local terms energy: -201.528579 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -482.186165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.186165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.186165 (E_RNA) where: Base-Base interactions energy: -300.344 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.173 local terms energy: -181.668622 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -561.601043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.001043 (E_RNA) where: Base-Base interactions energy: -300.642 where: short stacking energy: -131.702 Base-Backbone interact. energy: 6.121 local terms energy: -182.480471 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: -84.600 (S_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: 8 Temperature: 1.250000 Total energy: -479.010152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.010152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410152 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.946 local terms energy: -176.870307 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: -66.600 (S_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: 8 Temperature: 1.300000 Total energy: -404.536998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.736998 (E_RNA) where: Base-Base interactions energy: -181.763 where: short stacking energy: -95.395 Base-Backbone interact. energy: 1.847 local terms energy: -177.821338 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -359.299128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.499128 (E_RNA) where: Base-Base interactions energy: -146.871 where: short stacking energy: -72.074 Base-Backbone interact. energy: -0.474 local terms energy: -165.154449 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: -46.800 (S_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: 9 Temperature: 0.900000 Total energy: -818.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.826388 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -224.635 Base-Backbone interact. energy: -1.744 local terms energy: -265.714884 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -746.289108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.289108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.889108 (E_RNA) where: Base-Base interactions energy: -451.039 where: short stacking energy: -189.894 Base-Backbone interact. energy: -2.054 local terms energy: -233.795537 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -59.400 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -688.302740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.302740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.502740 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -180.575 Base-Backbone interact. energy: 2.964 local terms energy: -226.588276 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -801.555524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.555524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.355524 (E_RNA) where: Base-Base interactions energy: -486.407 where: short stacking energy: -200.523 Base-Backbone interact. energy: -1.161 local terms energy: -234.787591 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -628.487780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.487780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287780 (E_RNA) where: Base-Base interactions energy: -369.410 where: short stacking energy: -168.285 Base-Backbone interact. energy: -1.863 local terms energy: -223.015042 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -582.167134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.367134 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.374 local terms energy: -209.303470 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -423.325307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.325307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.925307 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -103.730 Base-Backbone interact. energy: 0.911 local terms energy: -177.805632 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: -5.400 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -558.677971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077971 (E_RNA) where: Base-Base interactions energy: -300.593 where: short stacking energy: -127.980 Base-Backbone interact. energy: 0.263 local terms energy: -173.748359 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: -84.600 (S_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: 9 Temperature: 1.300000 Total energy: -445.371477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.371477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.571477 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.068 local terms energy: -168.944824 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -500.477949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.477949 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -107.736 Base-Backbone interact. energy: -1.339 local terms energy: -163.496943 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -821.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.506576 (E_RNA) where: Base-Base interactions energy: -520.713 where: short stacking energy: -213.560 Base-Backbone interact. energy: -4.298 local terms energy: -246.494839 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -750.898685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.898685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298685 (E_RNA) where: Base-Base interactions energy: -454.778 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.604 local terms energy: -237.917080 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -57.600 (S_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: 10 Temperature: 1.000000 Total energy: -805.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.208010 (E_RNA) where: Base-Base interactions energy: -467.502 where: short stacking energy: -209.779 Base-Backbone interact. energy: 1.253 local terms energy: -261.958963 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -658.746955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.746955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746955 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -178.148 Base-Backbone interact. energy: -0.121 local terms energy: -215.821082 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: -45.000 (S_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: 10 Temperature: 1.100000 Total energy: -662.176209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.176209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776209 (E_RNA) where: Base-Base interactions energy: -368.584 where: short stacking energy: -154.308 Base-Backbone interact. energy: -2.312 local terms energy: -222.879787 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: -68.400 (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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -620.401508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.401508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801508 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -183.203 Base-Backbone interact. energy: -1.186 local terms energy: -198.780805 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: -39.600 (S_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: 10 Temperature: 1.200000 Total energy: -601.072239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072239 (E_RNA) where: Base-Base interactions energy: -318.079 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.400 local terms energy: -192.593964 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -377.146920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746920 (E_RNA) where: Base-Base interactions energy: -189.253 where: short stacking energy: -116.475 Base-Backbone interact. energy: 2.433 local terms energy: -175.926869 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -497.134110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.134110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.534110 (E_RNA) where: Base-Base interactions energy: -254.485 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.545 local terms energy: -166.504593 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: -75.600 (S_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: 10 Temperature: 1.350000 Total energy: -383.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332369 (E_RNA) where: Base-Base interactions energy: -186.047 where: short stacking energy: -78.646 Base-Backbone interact. energy: 0.040 local terms energy: -149.325993 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -836.085686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.085686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.685686 (E_RNA) where: Base-Base interactions energy: -523.343 where: short stacking energy: -225.918 Base-Backbone interact. energy: -3.183 local terms energy: -259.160398 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: -50.400 (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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -842.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.715864 (E_RNA) where: Base-Base interactions energy: -511.303 where: short stacking energy: -229.694 Base-Backbone interact. energy: -1.503 local terms energy: -248.909180 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -729.949868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.949868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349868 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -183.118 Base-Backbone interact. energy: -1.087 local terms energy: -240.890727 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -57.600 (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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -668.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.143077 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -193.651 Base-Backbone interact. energy: 1.075 local terms energy: -223.031585 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -55.800 (S_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: 11 Temperature: 1.100000 Total energy: -685.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.194402 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.796 local terms energy: -216.761732 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: -72.000 (S_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: 11 Temperature: 1.150000 Total energy: -643.205111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.205111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405111 (E_RNA) where: Base-Base interactions energy: -324.744 where: short stacking energy: -159.024 Base-Backbone interact. energy: -1.359 local terms energy: -225.301536 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -590.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882634 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -152.827 Base-Backbone interact. energy: -1.861 local terms energy: -184.023600 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: -43.200 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -543.207908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.807908 (E_RNA) where: Base-Base interactions energy: -286.769 where: short stacking energy: -128.244 Base-Backbone interact. energy: -1.598 local terms energy: -168.441370 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: -86.400 (S_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: 11 Temperature: 1.300000 Total energy: -374.886019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.886019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.486019 (E_RNA) where: Base-Base interactions energy: -213.368 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.931 local terms energy: -146.186989 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: -14.400 (S_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: 11 Temperature: 1.350000 Total energy: -387.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.354335 (E_RNA) where: Base-Base interactions energy: -177.084 where: short stacking energy: -95.782 Base-Backbone interact. energy: -2.258 local terms energy: -170.012281 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: -37.800 (S_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: -874.007915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.007915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.007915 (E_RNA) where: Base-Base interactions energy: -534.383 where: short stacking energy: -213.512 Base-Backbone interact. energy: -1.677 local terms energy: -256.948070 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: -81.000 (S_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: 12 Temperature: 0.950000 Total energy: -826.980825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.980825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.580825 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -214.598 Base-Backbone interact. energy: -2.745 local terms energy: -273.150270 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -764.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.995545 (E_RNA) where: Base-Base interactions energy: -464.592 where: short stacking energy: -205.513 Base-Backbone interact. energy: -1.934 local terms energy: -242.469147 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -718.716818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.716818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.116818 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -179.148 Base-Backbone interact. energy: 5.219 local terms energy: -225.553166 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: -57.600 (S_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: 12 Temperature: 1.100000 Total energy: -738.276787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.276787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.676787 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -175.285 Base-Backbone interact. energy: 0.436 local terms energy: -239.090434 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: -84.600 (S_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: 12 Temperature: 1.150000 Total energy: -655.330319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.330319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530319 (E_RNA) where: Base-Base interactions energy: -352.993 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.096 local terms energy: -210.441536 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -563.646676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046676 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -142.157 Base-Backbone interact. energy: 0.245 local terms energy: -201.184868 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -575.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272029 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.744 local terms energy: -203.688449 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: -86.400 (S_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: 12 Temperature: 1.300000 Total energy: -503.967051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.767051 (E_RNA) where: Base-Base interactions energy: -281.668 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.353 local terms energy: -151.746211 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: -70.200 (S_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: 12 Temperature: 1.350000 Total energy: -345.779386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.779386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179386 (E_RNA) where: Base-Base interactions energy: -179.603 where: short stacking energy: -70.932 Base-Backbone interact. energy: -1.429 local terms energy: -143.147099 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: 9.525 Dist. restrs. and SS energy: -21.600 (S_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: -905.200801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.200801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.200801 (E_RNA) where: Base-Base interactions energy: -553.910 where: short stacking energy: -245.500 Base-Backbone interact. energy: -0.287 local terms energy: -270.003925 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -81.000 (S_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: 13 Temperature: 0.950000 Total energy: -829.500458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.500458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.900458 (E_RNA) where: Base-Base interactions energy: -515.316 where: short stacking energy: -237.333 Base-Backbone interact. energy: -2.612 local terms energy: -262.973056 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -762.001044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.001044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.201044 (E_RNA) where: Base-Base interactions energy: -470.339 where: short stacking energy: -200.844 Base-Backbone interact. energy: -0.343 local terms energy: -226.519757 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -797.427812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.427812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.827812 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -187.605 Base-Backbone interact. energy: -2.851 local terms energy: -231.868568 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -721.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.272653 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -202.616 Base-Backbone interact. energy: -0.711 local terms energy: -206.106067 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: -57.600 (S_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: 13 Temperature: 1.150000 Total energy: -663.103161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.103161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303161 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.503 local terms energy: -219.365679 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -591.642043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.842043 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.650 local terms energy: -193.183988 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -580.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636300 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.678 local terms energy: -198.901701 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: -93.600 (S_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: 13 Temperature: 1.300000 Total energy: -495.004880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.604880 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -106.078 Base-Backbone interact. energy: 1.693 local terms energy: -184.267219 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: -77.400 (S_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: 13 Temperature: 1.350000 Total energy: -381.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.192267 (E_RNA) where: Base-Base interactions energy: -164.191 where: short stacking energy: -97.505 Base-Backbone interact. energy: 5.758 local terms energy: -177.759000 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: -45.000 (S_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: -908.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.324357 (E_RNA) where: Base-Base interactions energy: -558.003 where: short stacking energy: -236.594 Base-Backbone interact. energy: 1.085 local terms energy: -268.406424 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -832.864022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.864022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.264022 (E_RNA) where: Base-Base interactions energy: -503.283 where: short stacking energy: -239.616 Base-Backbone interact. energy: -1.460 local terms energy: -279.520809 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -815.595121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.595121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.195121 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -200.374 Base-Backbone interact. energy: 0.164 local terms energy: -237.984782 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -752.912105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.912105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.112105 (E_RNA) where: Base-Base interactions energy: -458.998 where: short stacking energy: -181.391 Base-Backbone interact. energy: -0.853 local terms energy: -228.261901 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: -64.800 (S_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: 14 Temperature: 1.100000 Total energy: -729.830534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.830534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.030534 (E_RNA) where: Base-Base interactions energy: -457.222 where: short stacking energy: -189.568 Base-Backbone interact. energy: 0.375 local terms energy: -217.184174 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -55.800 (S_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: 14 Temperature: 1.150000 Total energy: -655.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861104 (E_RNA) where: Base-Base interactions energy: -351.722 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.927 local terms energy: -213.211296 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: -90.000 (S_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: 14 Temperature: 1.200000 Total energy: -598.473767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.673767 (E_RNA) where: Base-Base interactions energy: -309.019 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.517 local terms energy: -197.138127 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: -91.800 (S_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: 14 Temperature: 1.250000 Total energy: -564.928530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.528530 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.168 local terms energy: -197.372892 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: -50.400 (S_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: 14 Temperature: 1.300000 Total energy: -478.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.151223 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.698 local terms energy: -170.072239 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: -66.600 (S_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: -418.484049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.484049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484049 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -80.847 Base-Backbone interact. energy: 1.243 local terms energy: -165.570793 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: -63.000 (S_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: -925.085365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.085365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.085365 (E_RNA) where: Base-Base interactions energy: -551.629 where: short stacking energy: -234.030 Base-Backbone interact. energy: -2.621 local terms energy: -289.835786 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: -81.000 (S_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: 15 Temperature: 0.950000 Total energy: -836.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.687438 (E_RNA) where: Base-Base interactions energy: -497.365 where: short stacking energy: -222.234 Base-Backbone interact. energy: -2.175 local terms energy: -286.147479 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -820.640543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.640543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.240543 (E_RNA) where: Base-Base interactions energy: -484.100 where: short stacking energy: -193.884 Base-Backbone interact. energy: -0.093 local terms energy: -250.047707 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -765.869398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.869398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.269398 (E_RNA) where: Base-Base interactions energy: -452.769 where: short stacking energy: -220.063 Base-Backbone interact. energy: -1.776 local terms energy: -244.723596 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: -66.600 (S_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: 15 Temperature: 1.100000 Total energy: -733.915588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.915588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.715588 (E_RNA) where: Base-Base interactions energy: -459.669 where: short stacking energy: -178.378 Base-Backbone interact. energy: -0.550 local terms energy: -221.496780 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -52.200 (S_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: 15 Temperature: 1.150000 Total energy: -677.560430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760430 (E_RNA) where: Base-Base interactions energy: -349.627 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.943 local terms energy: -235.190621 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -598.670495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.870495 (E_RNA) where: Base-Base interactions energy: -326.792 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.664 local terms energy: -179.413900 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: -91.800 (S_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: 15 Temperature: 1.250000 Total energy: -507.035429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.035429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.435429 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.903 local terms energy: -195.845014 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: -48.600 (S_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: 15 Temperature: 1.300000 Total energy: -540.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.811809 (E_RNA) where: Base-Base interactions energy: -262.408 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.808 local terms energy: -190.596095 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: -86.400 (S_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: -432.888166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.888166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.488166 (E_RNA) where: Base-Base interactions energy: -210.468 where: short stacking energy: -98.311 Base-Backbone interact. energy: 1.257 local terms energy: -164.277198 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: -59.400 (S_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: 16 Temperature: 0.900000 Total energy: -900.453369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.653369 (E_RNA) where: Base-Base interactions energy: -542.603 where: short stacking energy: -234.173 Base-Backbone interact. energy: -0.058 local terms energy: -274.992077 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -817.438163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.438163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.038163 (E_RNA) where: Base-Base interactions energy: -506.781 where: short stacking energy: -230.657 Base-Backbone interact. energy: -3.802 local terms energy: -256.455084 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -836.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.685643 (E_RNA) where: Base-Base interactions energy: -494.950 where: short stacking energy: -202.024 Base-Backbone interact. energy: -1.169 local terms energy: -259.566492 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -792.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.904686 (E_RNA) where: Base-Base interactions energy: -486.117 where: short stacking energy: -220.451 Base-Backbone interact. energy: -1.526 local terms energy: -231.262302 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: -73.800 (S_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: 16 Temperature: 1.100000 Total energy: -771.948624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.948624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.348624 (E_RNA) where: Base-Base interactions energy: -501.501 where: short stacking energy: -213.617 Base-Backbone interact. energy: 1.700 local terms energy: -214.547661 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: -57.600 (S_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: 16 Temperature: 1.150000 Total energy: -677.146915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.146915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346915 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -169.342 Base-Backbone interact. energy: 0.882 local terms energy: -207.163819 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -597.810369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810369 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.239 local terms energy: -211.320479 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: -90.000 (S_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: 16 Temperature: 1.250000 Total energy: -529.845882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445882 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -146.968 Base-Backbone interact. energy: 1.004 local terms energy: -172.682415 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: -50.400 (S_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: 16 Temperature: 1.300000 Total energy: -433.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.931058 (E_RNA) where: Base-Base interactions energy: -208.504 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.533 local terms energy: -161.893571 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: -63.000 (S_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: 16 Temperature: 1.350000 Total energy: -553.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002399 (E_RNA) where: Base-Base interactions energy: -281.988 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.681 local terms energy: -179.333105 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: -91.800 (S_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: 17 Temperature: 0.900000 Total energy: -893.704521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.704521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.704521 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -232.574 Base-Backbone interact. energy: 2.305 local terms energy: -264.615920 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -856.240821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.240821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.640821 (E_RNA) where: Base-Base interactions energy: -518.130 where: short stacking energy: -205.894 Base-Backbone interact. energy: -2.179 local terms energy: -251.331487 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: -84.600 (S_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: 17 Temperature: 1.000000 Total energy: -777.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.139532 (E_RNA) where: Base-Base interactions energy: -478.231 where: short stacking energy: -228.537 Base-Backbone interact. energy: 5.031 local terms energy: -255.939279 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -48.600 (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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -799.655467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.655467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.055467 (E_RNA) where: Base-Base interactions energy: -489.992 where: short stacking energy: -218.453 Base-Backbone interact. energy: 1.157 local terms energy: -244.220996 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: -66.600 (S_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: 17 Temperature: 1.100000 Total energy: -769.098743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.098743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.498743 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -203.944 Base-Backbone interact. energy: -1.735 local terms energy: -237.171137 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: -57.600 (S_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: 17 Temperature: 1.150000 Total energy: -646.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795714 (E_RNA) where: Base-Base interactions energy: -334.628 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.779 local terms energy: -221.388542 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: -90.000 (S_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: 17 Temperature: 1.200000 Total energy: -594.431574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031574 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.600 local terms energy: -187.761482 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -532.677910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.077910 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -138.141 Base-Backbone interact. energy: -1.054 local terms energy: -181.687428 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: -48.600 (S_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: 17 Temperature: 1.300000 Total energy: -446.140576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.140576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.940576 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.630 local terms energy: -154.076422 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: -70.200 (S_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: 17 Temperature: 1.350000 Total energy: -546.733967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.933967 (E_RNA) where: Base-Base interactions energy: -277.502 where: short stacking energy: -114.019 Base-Backbone interact. energy: 4.698 local terms energy: -182.129907 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: -91.800 (S_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: 18 Temperature: 0.900000 Total energy: -910.281591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.281591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.481591 (E_RNA) where: Base-Base interactions energy: -551.905 where: short stacking energy: -236.778 Base-Backbone interact. energy: -1.189 local terms energy: -274.388342 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: -82.800 (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: 18 Temperature: 0.950000 Total energy: -876.122450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.122450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.922450 (E_RNA) where: Base-Base interactions energy: -548.111 where: short stacking energy: -217.339 Base-Backbone interact. energy: -0.661 local terms energy: -239.150539 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -815.927159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.927159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.727159 (E_RNA) where: Base-Base interactions energy: -497.508 where: short stacking energy: -207.238 Base-Backbone interact. energy: -0.934 local terms energy: -247.285479 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: -70.200 (S_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: 18 Temperature: 1.050000 Total energy: -766.512354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.512354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.112354 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -235.421 Base-Backbone interact. energy: -2.455 local terms energy: -230.745679 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -769.108139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.108139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.908139 (E_RNA) where: Base-Base interactions energy: -490.370 where: short stacking energy: -190.920 Base-Backbone interact. energy: -0.650 local terms energy: -225.888424 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -52.200 (S_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: 18 Temperature: 1.150000 Total energy: -629.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529704 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -152.981 Base-Backbone interact. energy: 1.137 local terms energy: -201.254804 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: -93.600 (S_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: 18 Temperature: 1.200000 Total energy: -592.711544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111544 (E_RNA) where: Base-Base interactions energy: -295.583 where: short stacking energy: -121.711 Base-Backbone interact. energy: 1.426 local terms energy: -204.954804 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -530.625201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625201 (E_RNA) where: Base-Base interactions energy: -285.709 where: short stacking energy: -130.976 Base-Backbone interact. energy: 0.622 local terms energy: -200.537878 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: -45.000 (S_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: 18 Temperature: 1.300000 Total energy: -548.673692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473692 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -123.840 Base-Backbone interact. energy: -1.172 local terms energy: -188.406781 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: -88.200 (S_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: 18 Temperature: 1.350000 Total energy: -420.427168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.427168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.027168 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.212 local terms energy: -162.027585 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: -50.400 (S_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: 19 Temperature: 0.900000 Total energy: -888.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.229509 (E_RNA) where: Base-Base interactions energy: -523.257 where: short stacking energy: -214.907 Base-Backbone interact. energy: -3.784 local terms energy: -280.187799 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -851.493403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.493403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.093403 (E_RNA) where: Base-Base interactions energy: -523.197 where: short stacking energy: -210.250 Base-Backbone interact. energy: 1.317 local terms energy: -243.213423 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -817.969859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.969859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.369859 (E_RNA) where: Base-Base interactions energy: -488.661 where: short stacking energy: -208.712 Base-Backbone interact. energy: 1.494 local terms energy: -264.202749 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: -66.600 (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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -786.702907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.702907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.302907 (E_RNA) where: Base-Base interactions energy: -490.547 where: short stacking energy: -203.540 Base-Backbone interact. energy: 0.988 local terms energy: -246.744036 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -676.874372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.874372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.474372 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -177.487 Base-Backbone interact. energy: 0.421 local terms energy: -223.318439 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -642.433804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.433804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233804 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.445 local terms energy: -202.234311 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: -88.200 (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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -627.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916006 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.708 local terms energy: -191.286822 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: -91.800 (S_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: 19 Temperature: 1.250000 Total energy: -591.570408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170408 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -130.841 Base-Backbone interact. energy: 1.155 local terms energy: -192.107879 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -528.308503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708503 (E_RNA) where: Base-Base interactions energy: -310.128 where: short stacking energy: -125.861 Base-Backbone interact. energy: -1.056 local terms energy: -168.524603 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: -48.600 (S_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: 19 Temperature: 1.350000 Total energy: -456.634980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.634980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.234980 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -110.995 Base-Backbone interact. energy: 0.052 local terms energy: -172.622776 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -919.324894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.324894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.324894 (E_RNA) where: Base-Base interactions energy: -556.080 where: short stacking energy: -239.973 Base-Backbone interact. energy: -1.181 local terms energy: -272.063406 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: -90.000 (S_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: 20 Temperature: 0.950000 Total energy: -885.569859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.569859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.369859 (E_RNA) where: Base-Base interactions energy: -553.653 where: short stacking energy: -229.200 Base-Backbone interact. energy: -0.580 local terms energy: -252.137143 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -834.401587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.401587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601587 (E_RNA) where: Base-Base interactions energy: -527.005 where: short stacking energy: -217.457 Base-Backbone interact. energy: -2.017 local terms energy: -240.579002 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: -64.800 (S_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: 20 Temperature: 1.050000 Total energy: -785.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.963754 (E_RNA) where: Base-Base interactions energy: -502.713 where: short stacking energy: -222.904 Base-Backbone interact. energy: -1.811 local terms energy: -232.439747 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -722.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.021285 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.646 local terms energy: -218.189807 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -695.041025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.041025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.441025 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.309 local terms energy: -222.097644 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -48.600 (S_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: 20 Temperature: 1.200000 Total energy: -605.573158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973158 (E_RNA) where: Base-Base interactions energy: -307.744 where: short stacking energy: -165.991 Base-Backbone interact. energy: 0.457 local terms energy: -213.685864 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: -84.600 (S_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: -589.517830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917830 (E_RNA) where: Base-Base interactions energy: -297.342 where: short stacking energy: -121.988 Base-Backbone interact. energy: -1.606 local terms energy: -196.970003 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: -93.600 (S_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: 20 Temperature: 1.300000 Total energy: -466.667536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.667536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.267536 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.463 local terms energy: -183.014393 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: -50.400 (S_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: -399.958181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.958181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.358181 (E_RNA) where: Base-Base interactions energy: -177.072 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.333 local terms energy: -173.952612 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -929.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.791364 (E_RNA) where: Base-Base interactions energy: -565.596 where: short stacking energy: -232.283 Base-Backbone interact. energy: -0.668 local terms energy: -271.527640 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -854.730521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.730521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.130521 (E_RNA) where: Base-Base interactions energy: -536.475 where: short stacking energy: -210.843 Base-Backbone interact. energy: 0.536 local terms energy: -252.192051 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -66.600 (S_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: 21 Temperature: 1.000000 Total energy: -850.611983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.611983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.811983 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -212.446 Base-Backbone interact. energy: -2.213 local terms energy: -256.005395 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: -82.800 (S_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: 21 Temperature: 1.050000 Total energy: -799.372678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.372678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.772678 (E_RNA) where: Base-Base interactions energy: -508.846 where: short stacking energy: -216.497 Base-Backbone interact. energy: -0.342 local terms energy: -241.584599 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -693.179855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.179855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179855 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -164.245 Base-Backbone interact. energy: -1.286 local terms energy: -210.891909 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -748.910663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.910663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.510663 (E_RNA) where: Base-Base interactions energy: -456.154 where: short stacking energy: -178.733 Base-Backbone interact. energy: -1.323 local terms energy: -241.033748 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: -50.400 (S_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: 21 Temperature: 1.200000 Total energy: -627.574200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.574200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974200 (E_RNA) where: Base-Base interactions energy: -337.369 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.590 local terms energy: -196.015426 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -585.239336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.239336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639336 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.019 local terms energy: -190.990914 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: -93.600 (S_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: 21 Temperature: 1.300000 Total energy: -509.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.610955 (E_RNA) where: Base-Base interactions energy: -279.298 where: short stacking energy: -136.952 Base-Backbone interact. energy: 1.918 local terms energy: -181.230776 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: -50.400 (S_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: -401.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124926 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -110.435 Base-Backbone interact. energy: 0.276 local terms energy: -138.864485 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -909.842482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.842482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.242482 (E_RNA) where: Base-Base interactions energy: -587.300 where: short stacking energy: -253.929 Base-Backbone interact. energy: -2.586 local terms energy: -253.357130 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: -66.600 (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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -911.077970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.077970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.077970 (E_RNA) where: Base-Base interactions energy: -552.849 where: short stacking energy: -230.417 Base-Backbone interact. energy: 0.561 local terms energy: -268.789551 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: -90.000 (S_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: 22 Temperature: 1.000000 Total energy: -854.472492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.472492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.872492 (E_RNA) where: Base-Base interactions energy: -522.715 where: short stacking energy: -238.921 Base-Backbone interact. energy: -0.915 local terms energy: -273.242180 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -815.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.766395 (E_RNA) where: Base-Base interactions energy: -482.419 where: short stacking energy: -203.640 Base-Backbone interact. energy: -0.429 local terms energy: -254.918115 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: -77.400 (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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -762.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.602010 (E_RNA) where: Base-Base interactions energy: -477.210 where: short stacking energy: -207.558 Base-Backbone interact. energy: 0.386 local terms energy: -234.778257 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -655.036879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.036879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236879 (E_RNA) where: Base-Base interactions energy: -345.023 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.307 local terms energy: -217.907273 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: -91.800 (S_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: 22 Temperature: 1.200000 Total energy: -653.887409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087409 (E_RNA) where: Base-Base interactions energy: -375.493 where: short stacking energy: -167.453 Base-Backbone interact. energy: -1.176 local terms energy: -185.417507 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -576.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245757 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -139.757 Base-Backbone interact. energy: -1.177 local terms energy: -174.457600 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -480.143370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.143370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743370 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -115.960 Base-Backbone interact. energy: -2.001 local terms energy: -169.286406 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: -50.400 (S_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: -502.557517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.757517 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -93.406 Base-Backbone interact. energy: 0.637 local terms energy: -193.271162 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -898.253006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.253006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.053006 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -240.768 Base-Backbone interact. energy: -1.454 local terms energy: -265.846998 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -70.200 (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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -919.354137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.354137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.754137 (E_RNA) where: Base-Base interactions energy: -574.814 where: short stacking energy: -213.812 Base-Backbone interact. energy: -2.771 local terms energy: -248.168512 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: -93.600 (S_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: -835.363841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.363841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.363841 (E_RNA) where: Base-Base interactions energy: -511.030 where: short stacking energy: -218.456 Base-Backbone interact. energy: 0.830 local terms energy: -271.164228 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -795.052865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.052865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.652865 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -185.282 Base-Backbone interact. energy: -5.440 local terms energy: -235.830868 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -761.934240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.934240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.534240 (E_RNA) where: Base-Base interactions energy: -473.907 where: short stacking energy: -175.176 Base-Backbone interact. energy: -2.334 local terms energy: -235.293632 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -654.035874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.035874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235874 (E_RNA) where: Base-Base interactions energy: -349.759 where: short stacking energy: -169.451 Base-Backbone interact. energy: -2.444 local terms energy: -210.032612 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: -91.800 (S_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: 23 Temperature: 1.200000 Total energy: -649.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414160 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.008 local terms energy: -198.652007 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: -88.200 (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: 23 Temperature: 1.250000 Total energy: -523.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463376 (E_RNA) where: Base-Base interactions energy: -283.258 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.439 local terms energy: -190.766227 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: -48.600 (S_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: -558.442384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.042384 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -112.060 Base-Backbone interact. energy: -1.264 local terms energy: -184.714588 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: -86.400 (S_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: -534.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.591507 (E_RNA) where: Base-Base interactions energy: -278.106 where: short stacking energy: -115.581 Base-Backbone interact. energy: -1.780 local terms energy: -166.706445 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -936.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.907203 (E_RNA) where: Base-Base interactions energy: -597.667 where: short stacking energy: -217.421 Base-Backbone interact. energy: 0.338 local terms energy: -249.577444 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -890.799910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.799910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.399910 (E_RNA) where: Base-Base interactions energy: -558.332 where: short stacking energy: -226.732 Base-Backbone interact. energy: -2.426 local terms energy: -252.642484 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -839.748815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.748815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.748815 (E_RNA) where: Base-Base interactions energy: -520.949 where: short stacking energy: -242.350 Base-Backbone interact. energy: -0.826 local terms energy: -263.973390 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -806.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.529599 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -181.670 Base-Backbone interact. energy: -1.622 local terms energy: -233.328468 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -775.179624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.179624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.779624 (E_RNA) where: Base-Base interactions energy: -482.476 where: short stacking energy: -199.774 Base-Backbone interact. energy: -1.291 local terms energy: -241.012225 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -660.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606761 (E_RNA) where: Base-Base interactions energy: -349.408 where: short stacking energy: -167.237 Base-Backbone interact. energy: -2.244 local terms energy: -214.955250 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -93.600 (S_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: 24 Temperature: 1.200000 Total energy: -702.093351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.093351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493351 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -172.031 Base-Backbone interact. energy: 0.084 local terms energy: -222.920510 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -584.515238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715238 (E_RNA) where: Base-Base interactions energy: -310.252 where: short stacking energy: -137.532 Base-Backbone interact. energy: -1.184 local terms energy: -199.279196 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: -73.800 (S_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: 24 Temperature: 1.300000 Total energy: -587.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.654994 (E_RNA) where: Base-Base interactions energy: -302.613 where: short stacking energy: -124.651 Base-Backbone interact. energy: -1.029 local terms energy: -196.012937 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -584.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.210148 (E_RNA) where: Base-Base interactions energy: -313.593 where: short stacking energy: -140.737 Base-Backbone interact. energy: -1.281 local terms energy: -176.336450 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -950.689530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.689530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.689530 (E_RNA) where: Base-Base interactions energy: -587.064 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.039 local terms energy: -272.585785 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -906.635053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.635053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.035053 (E_RNA) where: Base-Base interactions energy: -569.079 where: short stacking energy: -233.504 Base-Backbone interact. energy: -0.376 local terms energy: -261.579975 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -850.722857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.722857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.122857 (E_RNA) where: Base-Base interactions energy: -530.289 where: short stacking energy: -242.098 Base-Backbone interact. energy: -1.572 local terms energy: -261.261664 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -860.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.354105 (E_RNA) where: Base-Base interactions energy: -530.175 where: short stacking energy: -207.273 Base-Backbone interact. energy: -1.989 local terms energy: -242.190233 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -790.772870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.772870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.372870 (E_RNA) where: Base-Base interactions energy: -503.998 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.652 local terms energy: -234.723019 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -668.621710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621710 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -170.980 Base-Backbone interact. energy: 2.507 local terms energy: -215.894198 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -638.828519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.828519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.228519 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -146.889 Base-Backbone interact. energy: 1.571 local terms energy: -205.656359 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -577.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.573903 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -134.740 Base-Backbone interact. energy: -1.710 local terms energy: -191.891835 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: -90.000 (S_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: 25 Temperature: 1.300000 Total energy: -530.038061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638061 (E_RNA) where: Base-Base interactions energy: -268.715 where: short stacking energy: -122.436 Base-Backbone interact. energy: 3.558 local terms energy: -187.480789 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -559.198250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.198250 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.608 local terms energy: -177.374121 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -959.967181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.967181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.367181 (E_RNA) where: Base-Base interactions energy: -596.008 where: short stacking energy: -228.423 Base-Backbone interact. energy: 3.412 local terms energy: -273.770490 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -897.678144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.678144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.878144 (E_RNA) where: Base-Base interactions energy: -559.174 where: short stacking energy: -229.226 Base-Backbone interact. energy: -0.508 local terms energy: -255.196155 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -850.742510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.742510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.742510 (E_RNA) where: Base-Base interactions energy: -534.114 where: short stacking energy: -238.244 Base-Backbone interact. energy: 0.117 local terms energy: -262.746064 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: -54.000 (S_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: -854.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.881324 (E_RNA) where: Base-Base interactions energy: -527.637 where: short stacking energy: -222.828 Base-Backbone interact. energy: -1.428 local terms energy: -240.815718 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -759.338714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.338714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938714 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -186.421 Base-Backbone interact. energy: -1.540 local terms energy: -235.872081 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -673.206980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.206980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606980 (E_RNA) where: Base-Base interactions energy: -347.478 where: short stacking energy: -168.637 Base-Backbone interact. energy: 3.758 local terms energy: -235.887127 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -609.506508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.306508 (E_RNA) where: Base-Base interactions energy: -304.228 where: short stacking energy: -141.915 Base-Backbone interact. energy: -2.155 local terms energy: -214.923299 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -677.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248229 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.353 local terms energy: -204.735324 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -570.868097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.868097 (E_RNA) where: Base-Base interactions energy: -307.234 where: short stacking energy: -133.360 Base-Backbone interact. energy: 0.011 local terms energy: -173.644397 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: -90.000 (S_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: 26 Temperature: 1.350000 Total energy: -531.775699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.775699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.175699 (E_RNA) where: Base-Base interactions energy: -277.337 where: short stacking energy: -124.293 Base-Backbone interact. energy: -1.054 local terms energy: -177.784381 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -956.074514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.074514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.474514 (E_RNA) where: Base-Base interactions energy: -589.506 where: short stacking energy: -218.138 Base-Backbone interact. energy: 0.160 local terms energy: -273.128721 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -911.062675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.062675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.662675 (E_RNA) where: Base-Base interactions energy: -570.834 where: short stacking energy: -233.322 Base-Backbone interact. energy: -3.692 local terms energy: -250.136266 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -854.216683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.216683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.616683 (E_RNA) where: Base-Base interactions energy: -541.401 where: short stacking energy: -240.871 Base-Backbone interact. energy: -1.458 local terms energy: -253.757233 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -855.574710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.574710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.974710 (E_RNA) where: Base-Base interactions energy: -505.125 where: short stacking energy: -209.356 Base-Backbone interact. energy: -5.125 local terms energy: -260.724987 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -761.570515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.570515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.970515 (E_RNA) where: Base-Base interactions energy: -478.926 where: short stacking energy: -181.932 Base-Backbone interact. energy: 0.049 local terms energy: -234.093566 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -698.104961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.104961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904961 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -188.915 Base-Backbone interact. energy: 0.033 local terms energy: -203.500255 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -662.484190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.484190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484190 (E_RNA) where: Base-Base interactions energy: -355.111 where: short stacking energy: -159.639 Base-Backbone interact. energy: 0.174 local terms energy: -217.546713 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -647.489267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.489267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889267 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -141.003 Base-Backbone interact. energy: -1.499 local terms energy: -189.184619 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -586.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919770 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.109 local terms energy: -196.990897 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: -90.000 (S_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: 27 Temperature: 1.350000 Total energy: -534.941107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.741107 (E_RNA) where: Base-Base interactions energy: -274.916 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.831 local terms energy: -170.994030 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -943.972057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.972057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.372057 (E_RNA) where: Base-Base interactions energy: -592.657 where: short stacking energy: -208.852 Base-Backbone interact. energy: -2.107 local terms energy: -255.607562 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -902.233069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.233069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.433069 (E_RNA) where: Base-Base interactions energy: -538.878 where: short stacking energy: -214.098 Base-Backbone interact. energy: -2.738 local terms energy: -277.817709 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -82.800 (S_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: 28 Temperature: 1.000000 Total energy: -888.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.936272 (E_RNA) where: Base-Base interactions energy: -539.951 where: short stacking energy: -204.068 Base-Backbone interact. energy: -0.794 local terms energy: -261.191621 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -810.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.353622 (E_RNA) where: Base-Base interactions energy: -514.009 where: short stacking energy: -207.580 Base-Backbone interact. energy: 0.880 local terms energy: -243.224427 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -727.958738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.958738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.358738 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -199.406 Base-Backbone interact. energy: -0.856 local terms energy: -236.586894 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -744.914759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.914759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.114759 (E_RNA) where: Base-Base interactions energy: -470.505 where: short stacking energy: -192.948 Base-Backbone interact. energy: 2.845 local terms energy: -230.455035 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -621.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809782 (E_RNA) where: Base-Base interactions energy: -326.598 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.674 local terms energy: -204.537718 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -605.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636485 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.474 local terms energy: -192.247909 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -615.455403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655403 (E_RNA) where: Base-Base interactions energy: -330.887 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.991 local terms energy: -191.778085 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: -91.800 (S_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: 28 Temperature: 1.350000 Total energy: -557.721953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121953 (E_RNA) where: Base-Base interactions energy: -291.243 where: short stacking energy: -123.019 Base-Backbone interact. energy: -0.325 local terms energy: -172.553723 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -934.345359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.345359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.745359 (E_RNA) where: Base-Base interactions energy: -582.529 where: short stacking energy: -214.604 Base-Backbone interact. energy: -3.686 local terms energy: -254.531075 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -894.557752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.557752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.557752 (E_RNA) where: Base-Base interactions energy: -540.205 where: short stacking energy: -241.904 Base-Backbone interact. energy: -1.180 local terms energy: -263.173328 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: -90.000 (S_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: 29 Temperature: 1.000000 Total energy: -902.897431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.897431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.497431 (E_RNA) where: Base-Base interactions energy: -545.724 where: short stacking energy: -227.994 Base-Backbone interact. energy: -2.014 local terms energy: -268.759225 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -828.302759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.302759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.702759 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -219.047 Base-Backbone interact. energy: -1.107 local terms energy: -262.866354 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -685.523572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.523572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923572 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.455 local terms energy: -223.694193 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -729.739733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.739733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.339733 (E_RNA) where: Base-Base interactions energy: -444.291 where: short stacking energy: -177.029 Base-Backbone interact. energy: -2.989 local terms energy: -232.059551 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -626.970732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.970732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.170732 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -149.083 Base-Backbone interact. energy: -1.380 local terms energy: -202.472461 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: -91.800 (S_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: 29 Temperature: 1.250000 Total energy: -563.698197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.498197 (E_RNA) where: Base-Base interactions energy: -293.849 where: short stacking energy: -123.403 Base-Backbone interact. energy: 2.148 local terms energy: -183.796530 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -602.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981278 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -145.337 Base-Backbone interact. energy: -1.455 local terms energy: -199.842887 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: -93.600 (S_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: 29 Temperature: 1.350000 Total energy: -564.529066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.329066 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.113 local terms energy: -179.136751 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -946.132538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.132538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.532538 (E_RNA) where: Base-Base interactions energy: -574.690 where: short stacking energy: -234.465 Base-Backbone interact. energy: -1.009 local terms energy: -276.832577 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -923.919064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.919064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.919064 (E_RNA) where: Base-Base interactions energy: -578.454 where: short stacking energy: -257.529 Base-Backbone interact. energy: -0.324 local terms energy: -255.140624 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: -90.000 (S_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: -885.013780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.013780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.613780 (E_RNA) where: Base-Base interactions energy: -552.282 where: short stacking energy: -235.607 Base-Backbone interact. energy: 0.927 local terms energy: -274.258649 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: -59.400 (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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -842.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.545625 (E_RNA) where: Base-Base interactions energy: -503.103 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.991 local terms energy: -252.451259 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -749.592248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.592248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.192248 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -181.507 Base-Backbone interact. energy: -1.979 local terms energy: -240.086647 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -707.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271590 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -182.532 Base-Backbone interact. energy: -1.190 local terms energy: -225.084550 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -611.658065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.658065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858065 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.965 local terms energy: -209.727461 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: -91.800 (S_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: 30 Temperature: 1.250000 Total energy: -606.297604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697604 (E_RNA) where: Base-Base interactions energy: -304.340 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.394 local terms energy: -216.964387 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: -84.600 (S_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: 30 Temperature: 1.300000 Total energy: -584.454557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454557 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -135.556 Base-Backbone interact. energy: -1.218 local terms energy: -172.677321 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -579.483638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883638 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -136.382 Base-Backbone interact. energy: -3.117 local terms energy: -194.580273 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -945.964158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.964158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.364158 (E_RNA) where: Base-Base interactions energy: -581.759 where: short stacking energy: -206.841 Base-Backbone interact. energy: -3.157 local terms energy: -267.448096 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -895.308927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.308927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.708927 (E_RNA) where: Base-Base interactions energy: -568.316 where: short stacking energy: -262.820 Base-Backbone interact. energy: -1.322 local terms energy: -268.071021 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -916.620538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.620538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.020538 (E_RNA) where: Base-Base interactions energy: -578.225 where: short stacking energy: -247.344 Base-Backbone interact. energy: 1.591 local terms energy: -255.386955 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: -84.600 (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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -857.111285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.111285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.311285 (E_RNA) where: Base-Base interactions energy: -526.183 where: short stacking energy: -206.560 Base-Backbone interact. energy: 1.323 local terms energy: -249.450798 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -734.509083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.509083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.109083 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.304 local terms energy: -237.979138 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -677.325920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.325920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725920 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -172.885 Base-Backbone interact. energy: 2.122 local terms energy: -215.164274 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -617.258260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.258260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658260 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.583 local terms energy: -190.870179 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: -93.600 (S_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: 31 Temperature: 1.250000 Total energy: -574.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766422 (E_RNA) where: Base-Base interactions energy: -296.016 where: short stacking energy: -131.315 Base-Backbone interact. energy: 5.727 local terms energy: -190.477275 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -564.651830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.851830 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -121.053 Base-Backbone interact. energy: 0.112 local terms energy: -175.321259 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -569.146902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.346902 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -123.030 Base-Backbone interact. energy: -1.244 local terms energy: -201.175073 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -958.206154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.206154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.606154 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -225.212 Base-Backbone interact. energy: 0.625 local terms energy: -266.309769 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -912.400688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.400688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.000688 (E_RNA) where: Base-Base interactions energy: -583.167 where: short stacking energy: -250.864 Base-Backbone interact. energy: -0.272 local terms energy: -269.561334 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: -59.400 (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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -897.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.147689 (E_RNA) where: Base-Base interactions energy: -546.390 where: short stacking energy: -234.065 Base-Backbone interact. energy: -0.572 local terms energy: -266.185217 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -84.600 (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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -853.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.511011 (E_RNA) where: Base-Base interactions energy: -523.023 where: short stacking energy: -183.312 Base-Backbone interact. energy: 0.860 local terms energy: -245.348828 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -768.555164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.555164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.755164 (E_RNA) where: Base-Base interactions energy: -490.969 where: short stacking energy: -198.089 Base-Backbone interact. energy: -1.529 local terms energy: -229.256410 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -699.810429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.810429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810429 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.573 local terms energy: -223.553389 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -634.732390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.732390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132390 (E_RNA) where: Base-Base interactions energy: -323.509 where: short stacking energy: -136.240 Base-Backbone interact. energy: -1.287 local terms energy: -216.335891 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: -93.600 (S_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: -604.075647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875647 (E_RNA) where: Base-Base interactions energy: -329.647 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.551 local terms energy: -185.677626 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -582.648368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.648368 (E_RNA) where: Base-Base interactions energy: -295.298 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.587 local terms energy: -195.762609 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -576.747666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547666 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -123.310 Base-Backbone interact. energy: 1.606 local terms energy: -186.253477 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -968.648121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.648121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.048121 (E_RNA) where: Base-Base interactions energy: -603.575 where: short stacking energy: -235.921 Base-Backbone interact. energy: -3.499 local terms energy: -267.973557 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -924.158872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.358872 (E_RNA) where: Base-Base interactions energy: -602.395 where: short stacking energy: -238.818 Base-Backbone interact. energy: -1.439 local terms energy: -264.524746 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -901.279591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.279591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.079591 (E_RNA) where: Base-Base interactions energy: -540.555 where: short stacking energy: -244.164 Base-Backbone interact. energy: -0.445 local terms energy: -272.079375 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: -88.200 (S_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: 33 Temperature: 1.050000 Total energy: -867.948149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.948149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.348149 (E_RNA) where: Base-Base interactions energy: -538.870 where: short stacking energy: -205.655 Base-Backbone interact. energy: -2.684 local terms energy: -241.793636 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -767.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.264992 (E_RNA) where: Base-Base interactions energy: -488.029 where: short stacking energy: -191.263 Base-Backbone interact. energy: -2.051 local terms energy: -229.184767 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -693.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367419 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.548 local terms energy: -236.001448 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -635.364202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.364202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764202 (E_RNA) where: Base-Base interactions energy: -348.212 where: short stacking energy: -148.057 Base-Backbone interact. energy: 1.231 local terms energy: -203.782742 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -600.537548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737548 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -158.662 Base-Backbone interact. energy: 0.349 local terms energy: -189.655578 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -587.870187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.670187 (E_RNA) where: Base-Base interactions energy: -324.539 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.967 local terms energy: -174.164766 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -563.949100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149100 (E_RNA) where: Base-Base interactions energy: -286.466 where: short stacking energy: -129.484 Base-Backbone interact. energy: 2.226 local terms energy: -187.908647 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -974.095377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.095377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.295377 (E_RNA) where: Base-Base interactions energy: -623.604 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.592 local terms energy: -257.098701 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -937.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.766061 (E_RNA) where: Base-Base interactions energy: -606.869 where: short stacking energy: -236.623 Base-Backbone interact. energy: -1.627 local terms energy: -271.270549 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -893.343444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.343444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.943444 (E_RNA) where: Base-Base interactions energy: -543.729 where: short stacking energy: -228.859 Base-Backbone interact. energy: -0.589 local terms energy: -262.625646 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -849.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.476086 (E_RNA) where: Base-Base interactions energy: -521.436 where: short stacking energy: -192.272 Base-Backbone interact. energy: -2.770 local terms energy: -239.270184 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: -86.400 (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: 34 Temperature: 1.100000 Total energy: -719.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.089825 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -176.889 Base-Backbone interact. energy: 0.772 local terms energy: -249.456045 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -748.051371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.051371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.651371 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -200.803 Base-Backbone interact. energy: -1.570 local terms energy: -256.411722 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -637.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019444 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -146.740 Base-Backbone interact. energy: -1.034 local terms energy: -198.598038 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -601.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422646 (E_RNA) where: Base-Base interactions energy: -304.542 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.780 local terms energy: -204.100520 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -584.952596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152596 (E_RNA) where: Base-Base interactions energy: -299.428 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.232 local terms energy: -193.492360 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -606.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.826154 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -145.331 Base-Backbone interact. energy: 2.806 local terms energy: -174.908692 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -961.116157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.516157 (E_RNA) where: Base-Base interactions energy: -603.671 where: short stacking energy: -230.268 Base-Backbone interact. energy: -3.208 local terms energy: -260.637344 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -938.468209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.468209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.868209 (E_RNA) where: Base-Base interactions energy: -604.411 where: short stacking energy: -266.239 Base-Backbone interact. energy: -1.178 local terms energy: -275.278648 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -911.611646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.611646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.411646 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -233.398 Base-Backbone interact. energy: -1.866 local terms energy: -268.162860 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: -88.200 (S_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: 35 Temperature: 1.050000 Total energy: -869.890860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.890860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.490860 (E_RNA) where: Base-Base interactions energy: -544.834 where: short stacking energy: -200.653 Base-Backbone interact. energy: -1.484 local terms energy: -237.173005 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: -86.400 (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: 35 Temperature: 1.100000 Total energy: -701.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937843 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -178.109 Base-Backbone interact. energy: 0.927 local terms energy: -225.668509 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -660.400789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.400789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600789 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -171.139 Base-Backbone interact. energy: 0.446 local terms energy: -232.273161 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -698.358356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.358356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.758356 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -185.674 Base-Backbone interact. energy: 0.622 local terms energy: -215.569102 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -48.600 (S_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: 35 Temperature: 1.250000 Total energy: -606.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391593 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.412 local terms energy: -197.465953 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: -90.000 (S_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: 35 Temperature: 1.300000 Total energy: -596.606604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806604 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -164.737 Base-Backbone interact. energy: 1.309 local terms energy: -171.356660 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -562.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281699 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.544 local terms energy: -187.447016 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -952.418508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.418508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.818508 (E_RNA) where: Base-Base interactions energy: -605.847 where: short stacking energy: -248.619 Base-Backbone interact. energy: -2.349 local terms energy: -286.622266 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: -57.600 (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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -919.446326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.446326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.646326 (E_RNA) where: Base-Base interactions energy: -574.428 where: short stacking energy: -215.549 Base-Backbone interact. energy: -2.254 local terms energy: -250.964913 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -899.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.494863 (E_RNA) where: Base-Base interactions energy: -556.915 where: short stacking energy: -220.408 Base-Backbone interact. energy: 0.354 local terms energy: -254.934140 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: -88.200 (S_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: 36 Temperature: 1.050000 Total energy: -865.616941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.616941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.616941 (E_RNA) where: Base-Base interactions energy: -543.013 where: short stacking energy: -205.919 Base-Backbone interact. energy: -1.040 local terms energy: -240.564419 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -664.286901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.286901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686901 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -166.320 Base-Backbone interact. energy: -1.047 local terms energy: -231.962096 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -640.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203767 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -151.907 Base-Backbone interact. energy: 0.847 local terms energy: -226.327197 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -703.529185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.529185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.129185 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -196.180 Base-Backbone interact. energy: -0.778 local terms energy: -207.718760 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -625.946096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.946096 (E_RNA) where: Base-Base interactions energy: -341.063 where: short stacking energy: -142.398 Base-Backbone interact. energy: -1.127 local terms energy: -193.756501 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: -90.000 (S_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: 36 Temperature: 1.300000 Total energy: -578.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483892 (E_RNA) where: Base-Base interactions energy: -303.419 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.153 local terms energy: -188.911818 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -572.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.295556 (E_RNA) where: Base-Base interactions energy: -315.971 where: short stacking energy: -141.355 Base-Backbone interact. energy: 2.730 local terms energy: -167.055008 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -958.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.166301 (E_RNA) where: Base-Base interactions energy: -621.763 where: short stacking energy: -258.824 Base-Backbone interact. energy: 1.345 local terms energy: -278.748216 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: -59.400 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -916.402256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.402256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.802256 (E_RNA) where: Base-Base interactions energy: -574.430 where: short stacking energy: -220.909 Base-Backbone interact. energy: -0.163 local terms energy: -248.208697 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -890.806828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.806828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.806828 (E_RNA) where: Base-Base interactions energy: -546.173 where: short stacking energy: -228.210 Base-Backbone interact. energy: -4.186 local terms energy: -250.447325 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: -90.000 (S_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: 37 Temperature: 1.050000 Total energy: -848.661365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.661365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.861365 (E_RNA) where: Base-Base interactions energy: -510.902 where: short stacking energy: -213.120 Base-Backbone interact. energy: -1.495 local terms energy: -253.463868 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -82.800 (S_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: 37 Temperature: 1.100000 Total energy: -672.250188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.250188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250188 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -163.372 Base-Backbone interact. energy: -1.524 local terms energy: -219.969010 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -703.711538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.711538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.111538 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -175.913 Base-Backbone interact. energy: 5.560 local terms energy: -211.572718 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: -48.600 (S_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: 37 Temperature: 1.200000 Total energy: -607.155061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355061 (E_RNA) where: Base-Base interactions energy: -298.247 where: short stacking energy: -144.305 Base-Backbone interact. energy: -1.470 local terms energy: -215.638524 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: -91.800 (S_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: 37 Temperature: 1.250000 Total energy: -600.537574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737574 (E_RNA) where: Base-Base interactions energy: -297.104 where: short stacking energy: -122.373 Base-Backbone interact. energy: -1.230 local terms energy: -210.404185 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -91.800 (S_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: 37 Temperature: 1.300000 Total energy: -560.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.886178 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -117.948 Base-Backbone interact. energy: 0.572 local terms energy: -205.203595 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -543.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841412 (E_RNA) where: Base-Base interactions energy: -286.539 where: short stacking energy: -128.652 Base-Backbone interact. energy: 4.244 local terms energy: -171.546222 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -961.452238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.452238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.052238 (E_RNA) where: Base-Base interactions energy: -621.385 where: short stacking energy: -251.606 Base-Backbone interact. energy: -0.863 local terms energy: -279.804483 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -59.400 (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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -914.773658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.773658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.973658 (E_RNA) where: Base-Base interactions energy: -543.278 where: short stacking energy: -210.127 Base-Backbone interact. energy: -3.178 local terms energy: -276.517790 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -899.850974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.850974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.250974 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -235.552 Base-Backbone interact. energy: 0.287 local terms energy: -268.156698 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -84.600 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -823.443186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.443186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.843186 (E_RNA) where: Base-Base interactions energy: -503.814 where: short stacking energy: -219.025 Base-Backbone interact. energy: -3.781 local terms energy: -231.248607 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -750.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.297910 (E_RNA) where: Base-Base interactions energy: -470.271 where: short stacking energy: -203.135 Base-Backbone interact. energy: -0.944 local terms energy: -241.083661 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: -37.800 (S_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: 38 Temperature: 1.150000 Total energy: -689.954288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.954288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354288 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.212 local terms energy: -231.567128 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: -93.600 (S_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: 38 Temperature: 1.200000 Total energy: -651.462539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.462539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862539 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -156.723 Base-Backbone interact. energy: 0.895 local terms energy: -202.056950 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: -93.600 (S_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: 38 Temperature: 1.250000 Total energy: -583.077159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.277159 (E_RNA) where: Base-Base interactions energy: -303.154 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.710 local terms energy: -187.412958 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -582.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208087 (E_RNA) where: Base-Base interactions energy: -308.058 where: short stacking energy: -127.129 Base-Backbone interact. energy: 0.222 local terms energy: -181.372305 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: -93.600 (S_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: 38 Temperature: 1.350000 Total energy: -538.380089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.380089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.580089 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -112.059 Base-Backbone interact. energy: 1.365 local terms energy: -158.513232 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -971.655233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.655233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.055233 (E_RNA) where: Base-Base interactions energy: -634.883 where: short stacking energy: -258.463 Base-Backbone interact. energy: -1.427 local terms energy: -277.744678 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -901.325976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.325976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.125976 (E_RNA) where: Base-Base interactions energy: -531.250 where: short stacking energy: -239.081 Base-Backbone interact. energy: -2.569 local terms energy: -279.307268 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -908.408018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.408018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.808018 (E_RNA) where: Base-Base interactions energy: -568.808 where: short stacking energy: -211.954 Base-Backbone interact. energy: -1.003 local terms energy: -244.996476 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -854.761863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.761863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.361863 (E_RNA) where: Base-Base interactions energy: -532.351 where: short stacking energy: -205.944 Base-Backbone interact. energy: -2.310 local terms energy: -233.701197 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -782.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.648413 (E_RNA) where: Base-Base interactions energy: -486.849 where: short stacking energy: -224.759 Base-Backbone interact. energy: -1.610 local terms energy: -249.190117 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -746.383945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.383945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.783945 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -188.321 Base-Backbone interact. energy: -0.021 local terms energy: -247.793859 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: -93.600 (S_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: 39 Temperature: 1.200000 Total energy: -643.377631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.377631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777631 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.215 local terms energy: -200.773381 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: -93.600 (S_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: 39 Temperature: 1.250000 Total energy: -597.997614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797614 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -129.733 Base-Backbone interact. energy: -2.579 local terms energy: -193.515091 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: -88.200 (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: 39 Temperature: 1.300000 Total energy: -574.566111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966111 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -124.303 Base-Backbone interact. energy: -1.021 local terms energy: -184.192912 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: -93.600 (S_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: 39 Temperature: 1.350000 Total energy: -578.157234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557234 (E_RNA) where: Base-Base interactions energy: -295.329 where: short stacking energy: -131.759 Base-Backbone interact. energy: 0.072 local terms energy: -189.300652 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -958.820723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.820723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.420723 (E_RNA) where: Base-Base interactions energy: -619.650 where: short stacking energy: -246.270 Base-Backbone interact. energy: -0.118 local terms energy: -279.652583 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: -59.400 (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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -926.771469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.771469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.571469 (E_RNA) where: Base-Base interactions energy: -563.265 where: short stacking energy: -233.877 Base-Backbone interact. energy: -2.012 local terms energy: -273.294713 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -878.163483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.163483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.563483 (E_RNA) where: Base-Base interactions energy: -542.903 where: short stacking energy: -213.059 Base-Backbone interact. energy: 3.524 local terms energy: -245.184045 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -842.951851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.951851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.551851 (E_RNA) where: Base-Base interactions energy: -510.009 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.311 local terms energy: -245.232040 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -789.521823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.721823 (E_RNA) where: Base-Base interactions energy: -479.928 where: short stacking energy: -212.054 Base-Backbone interact. energy: -1.692 local terms energy: -261.102360 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: -46.800 (S_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: 40 Temperature: 1.150000 Total energy: -758.827844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.827844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.027844 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.607 local terms energy: -238.065506 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -91.800 (S_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: 40 Temperature: 1.200000 Total energy: -696.954097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.954097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154097 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.837 local terms energy: -209.614830 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -91.800 (S_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: 40 Temperature: 1.250000 Total energy: -580.671708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871708 (E_RNA) where: Base-Base interactions energy: -296.429 where: short stacking energy: -146.288 Base-Backbone interact. energy: -1.233 local terms energy: -200.210249 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: -82.800 (S_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: 40 Temperature: 1.300000 Total energy: -572.094583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694583 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -137.203 Base-Backbone interact. energy: -1.705 local terms energy: -178.488596 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: -86.400 (S_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: 40 Temperature: 1.350000 Total energy: -551.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457171 (E_RNA) where: Base-Base interactions energy: -304.385 where: short stacking energy: -134.288 Base-Backbone interact. energy: 0.238 local terms energy: -159.310457 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -969.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.101156 (E_RNA) where: Base-Base interactions energy: -631.545 where: short stacking energy: -250.787 Base-Backbone interact. energy: -1.102 local terms energy: -277.453811 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: -59.400 (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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -912.928549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.928549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.328549 (E_RNA) where: Base-Base interactions energy: -564.040 where: short stacking energy: -230.829 Base-Backbone interact. energy: -0.253 local terms energy: -255.035424 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -902.763682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.763682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.963682 (E_RNA) where: Base-Base interactions energy: -544.859 where: short stacking energy: -232.302 Base-Backbone interact. energy: -1.531 local terms energy: -273.573699 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: -82.800 (S_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: 41 Temperature: 1.050000 Total energy: -847.432041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.432041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.032041 (E_RNA) where: Base-Base interactions energy: -523.718 where: short stacking energy: -221.407 Base-Backbone interact. energy: 0.575 local terms energy: -237.888216 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -753.482063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.482063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882063 (E_RNA) where: Base-Base interactions energy: -463.113 where: short stacking energy: -197.361 Base-Backbone interact. energy: 1.793 local terms energy: -243.562133 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: -48.600 (S_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: 41 Temperature: 1.150000 Total energy: -706.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.007212 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -154.741 Base-Backbone interact. energy: -1.156 local terms energy: -216.576007 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: -91.800 (S_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: -718.662205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.662205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.862205 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -179.520 Base-Backbone interact. energy: 0.534 local terms energy: -225.559347 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -594.155582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.155582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.355582 (E_RNA) where: Base-Base interactions energy: -327.717 where: short stacking energy: -139.892 Base-Backbone interact. energy: -2.352 local terms energy: -172.286138 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -553.804954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404954 (E_RNA) where: Base-Base interactions energy: -276.517 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.232 local terms energy: -190.656274 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: -86.400 (S_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: 41 Temperature: 1.350000 Total energy: -569.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.633282 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -128.992 Base-Backbone interact. energy: -1.450 local terms energy: -187.910472 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -961.263614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.263614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.663614 (E_RNA) where: Base-Base interactions energy: -629.431 where: short stacking energy: -248.163 Base-Backbone interact. energy: -1.228 local terms energy: -273.004734 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -57.600 (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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -930.583399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.583399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.783399 (E_RNA) where: Base-Base interactions energy: -583.866 where: short stacking energy: -235.961 Base-Backbone interact. energy: 0.356 local terms energy: -255.274017 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -878.064383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.064383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.864383 (E_RNA) where: Base-Base interactions energy: -533.130 where: short stacking energy: -237.646 Base-Backbone interact. energy: -1.453 local terms energy: -255.281051 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: -88.200 (S_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: 42 Temperature: 1.050000 Total energy: -870.592019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.592019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.992019 (E_RNA) where: Base-Base interactions energy: -541.972 where: short stacking energy: -229.912 Base-Backbone interact. energy: -0.589 local terms energy: -243.430710 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -761.199050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.199050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.599050 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -197.560 Base-Backbone interact. energy: -1.603 local terms energy: -236.773372 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -732.459217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.459217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.059217 (E_RNA) where: Base-Base interactions energy: -454.814 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.491 local terms energy: -226.753976 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: -50.400 (S_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: -678.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266949 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -180.762 Base-Backbone interact. energy: 0.089 local terms energy: -210.374336 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -572.581974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181974 (E_RNA) where: Base-Base interactions energy: -280.373 where: short stacking energy: -131.224 Base-Backbone interact. energy: 0.583 local terms energy: -206.391961 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -568.473028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.873028 (E_RNA) where: Base-Base interactions energy: -291.521 where: short stacking energy: -137.883 Base-Backbone interact. energy: -1.892 local terms energy: -181.459879 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: -93.600 (S_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: 42 Temperature: 1.350000 Total energy: -547.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.800568 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -120.422 Base-Backbone interact. energy: -1.406 local terms energy: -187.470044 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -980.524698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.524698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.724698 (E_RNA) where: Base-Base interactions energy: -654.028 where: short stacking energy: -267.611 Base-Backbone interact. energy: 0.441 local terms energy: -271.137902 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -55.800 (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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -894.579717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.579717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.379717 (E_RNA) where: Base-Base interactions energy: -554.516 where: short stacking energy: -225.514 Base-Backbone interact. energy: -0.114 local terms energy: -251.750425 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -903.140321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.140321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.140321 (E_RNA) where: Base-Base interactions energy: -580.787 where: short stacking energy: -246.720 Base-Backbone interact. energy: -1.786 local terms energy: -230.567411 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: -90.000 (S_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: 43 Temperature: 1.050000 Total energy: -864.039328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.039328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.439328 (E_RNA) where: Base-Base interactions energy: -537.107 where: short stacking energy: -209.626 Base-Backbone interact. energy: 1.913 local terms energy: -244.245613 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -759.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.295854 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.227 Base-Backbone interact. energy: -1.593 local terms energy: -237.508353 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -719.113878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.113878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.713878 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -186.521 Base-Backbone interact. energy: -0.250 local terms energy: -237.688526 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -50.400 (S_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: -703.166510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.166510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166510 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -179.204 Base-Backbone interact. energy: -0.284 local terms energy: -222.012021 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -632.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356773 (E_RNA) where: Base-Base interactions energy: -345.948 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.351 local terms energy: -193.057918 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -572.731784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.931784 (E_RNA) where: Base-Base interactions energy: -301.238 where: short stacking energy: -125.218 Base-Backbone interact. energy: 0.743 local terms energy: -180.436302 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: -91.800 (S_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: 43 Temperature: 1.350000 Total energy: -548.815552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215552 (E_RNA) where: Base-Base interactions energy: -291.803 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.969 local terms energy: -162.442696 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -963.865421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.865421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.265421 (E_RNA) where: Base-Base interactions energy: -624.424 where: short stacking energy: -242.958 Base-Backbone interact. energy: -1.706 local terms energy: -280.135773 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -942.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.944315 (E_RNA) where: Base-Base interactions energy: -595.237 where: short stacking energy: -245.975 Base-Backbone interact. energy: -0.088 local terms energy: -258.619608 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -876.637792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.637792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.037792 (E_RNA) where: Base-Base interactions energy: -524.053 where: short stacking energy: -203.916 Base-Backbone interact. energy: -1.248 local terms energy: -257.736839 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -837.262803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.662803 (E_RNA) where: Base-Base interactions energy: -519.716 where: short stacking energy: -221.757 Base-Backbone interact. energy: -1.866 local terms energy: -231.080861 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -760.028703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.028703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.428703 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.103 local terms energy: -218.222866 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -717.420638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.420638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820638 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -194.339 Base-Backbone interact. energy: 1.954 local terms energy: -240.166925 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -48.600 (S_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: -671.597412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.597412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797412 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -144.483 Base-Backbone interact. energy: -1.139 local terms energy: -220.074842 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -585.072404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.272404 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -130.156 Base-Backbone interact. energy: 0.640 local terms energy: -195.982926 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -600.632121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.832121 (E_RNA) where: Base-Base interactions energy: -320.224 where: short stacking energy: -153.718 Base-Backbone interact. energy: 0.331 local terms energy: -188.938249 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: -91.800 (S_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: 44 Temperature: 1.350000 Total energy: -573.133031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.933031 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.728 local terms energy: -192.712026 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -950.054082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.054082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.454082 (E_RNA) where: Base-Base interactions energy: -611.550 where: short stacking energy: -232.974 Base-Backbone interact. energy: -2.109 local terms energy: -278.795162 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -944.959076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.959076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.959076 (E_RNA) where: Base-Base interactions energy: -582.476 where: short stacking energy: -237.605 Base-Backbone interact. energy: -1.194 local terms energy: -271.289216 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -856.674475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.674475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.674475 (E_RNA) where: Base-Base interactions energy: -510.008 where: short stacking energy: -227.779 Base-Backbone interact. energy: 0.613 local terms energy: -257.279874 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -90.000 (S_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: 45 Temperature: 1.050000 Total energy: -852.972948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.972948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.572948 (E_RNA) where: Base-Base interactions energy: -538.848 where: short stacking energy: -229.196 Base-Backbone interact. energy: -0.583 local terms energy: -227.141148 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -804.465994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.465994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.465994 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -207.824 Base-Backbone interact. energy: 0.104 local terms energy: -242.830081 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -712.542719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.542719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.742719 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -197.176 Base-Backbone interact. energy: 0.192 local terms energy: -253.659988 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -46.800 (S_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: 45 Temperature: 1.200000 Total energy: -688.014389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.014389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214389 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.452 local terms energy: -203.800003 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -664.420410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.420410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220410 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -154.627 Base-Backbone interact. energy: -1.387 local terms energy: -211.059140 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -568.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797912 (E_RNA) where: Base-Base interactions energy: -293.942 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.699 local terms energy: -182.157170 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: -91.800 (S_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: 45 Temperature: 1.350000 Total energy: -552.171013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.371013 (E_RNA) where: Base-Base interactions energy: -303.373 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.266 local terms energy: -156.732208 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -953.857098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.857098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.257098 (E_RNA) where: Base-Base interactions energy: -615.492 where: short stacking energy: -252.830 Base-Backbone interact. energy: 0.283 local terms energy: -281.048110 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -930.585933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.585933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.385933 (E_RNA) where: Base-Base interactions energy: -559.900 where: short stacking energy: -240.784 Base-Backbone interact. energy: -0.381 local terms energy: -282.104197 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -88.200 (S_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: 46 Temperature: 1.000000 Total energy: -880.163202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.163202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.363202 (E_RNA) where: Base-Base interactions energy: -548.005 where: short stacking energy: -229.157 Base-Backbone interact. energy: 0.278 local terms energy: -249.635889 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -861.269376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.269376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.469376 (E_RNA) where: Base-Base interactions energy: -514.400 where: short stacking energy: -218.956 Base-Backbone interact. energy: 4.288 local terms energy: -259.357373 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: -91.800 (S_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: 46 Temperature: 1.100000 Total energy: -783.310034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.510034 (E_RNA) where: Base-Base interactions energy: -466.275 where: short stacking energy: -198.257 Base-Backbone interact. energy: -3.274 local terms energy: -221.961152 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -715.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.136956 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -186.692 Base-Backbone interact. energy: -0.774 local terms energy: -225.734796 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -668.298047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498047 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -161.491 Base-Backbone interact. energy: -1.450 local terms energy: -204.852436 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -624.986450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.986450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986450 (E_RNA) where: Base-Base interactions energy: -326.150 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.877 local terms energy: -207.959381 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: -90.000 (S_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: 46 Temperature: 1.300000 Total energy: -586.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.227584 (E_RNA) where: Base-Base interactions energy: -291.450 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.155 local terms energy: -204.622797 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: -90.000 (S_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: -537.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.043614 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.105 local terms energy: -177.035191 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -951.700412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.700412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.100412 (E_RNA) where: Base-Base interactions energy: -616.334 where: short stacking energy: -244.524 Base-Backbone interact. energy: -1.427 local terms energy: -276.339307 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -923.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.027337 (E_RNA) where: Base-Base interactions energy: -556.158 where: short stacking energy: -241.976 Base-Backbone interact. energy: -1.543 local terms energy: -277.325894 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: -88.200 (S_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: 47 Temperature: 1.000000 Total energy: -919.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.379925 (E_RNA) where: Base-Base interactions energy: -557.680 where: short stacking energy: -220.377 Base-Backbone interact. energy: 0.776 local terms energy: -276.476223 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: -86.400 (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: 47 Temperature: 1.050000 Total energy: -821.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.456505 (E_RNA) where: Base-Base interactions energy: -472.443 where: short stacking energy: -192.303 Base-Backbone interact. energy: 1.058 local terms energy: -256.071717 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: -93.600 (S_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: 47 Temperature: 1.100000 Total energy: -774.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.024695 (E_RNA) where: Base-Base interactions energy: -432.677 where: short stacking energy: -190.893 Base-Backbone interact. energy: -0.614 local terms energy: -247.733375 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -732.246506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.246506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.646506 (E_RNA) where: Base-Base interactions energy: -448.296 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.858 local terms energy: -234.492340 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -716.585517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.585517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.585517 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.854 local terms energy: -201.791737 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -90.000 (S_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: 47 Temperature: 1.250000 Total energy: -581.179108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.979108 (E_RNA) where: Base-Base interactions energy: -297.715 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.755 local terms energy: -194.508978 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -585.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042190 (E_RNA) where: Base-Base interactions energy: -292.558 where: short stacking energy: -135.845 Base-Backbone interact. energy: 1.135 local terms energy: -200.618991 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: -93.600 (S_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: -524.110077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.110077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.510077 (E_RNA) where: Base-Base interactions energy: -266.875 where: short stacking energy: -107.446 Base-Backbone interact. energy: -1.381 local terms energy: -171.253750 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -959.744170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.744170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.144170 (E_RNA) where: Base-Base interactions energy: -630.306 where: short stacking energy: -253.463 Base-Backbone interact. energy: 0.099 local terms energy: -271.937168 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -916.009055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.009055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.809055 (E_RNA) where: Base-Base interactions energy: -558.543 where: short stacking energy: -244.852 Base-Backbone interact. energy: -3.215 local terms energy: -266.050888 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: -88.200 (S_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: 48 Temperature: 1.000000 Total energy: -890.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.726805 (E_RNA) where: Base-Base interactions energy: -560.462 where: short stacking energy: -233.948 Base-Backbone interact. energy: -2.727 local terms energy: -242.537536 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -844.976526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.376526 (E_RNA) where: Base-Base interactions energy: -515.056 where: short stacking energy: -233.437 Base-Backbone interact. energy: 0.363 local terms energy: -236.683259 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: -93.600 (S_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: 48 Temperature: 1.100000 Total energy: -750.623739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.023739 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -184.967 Base-Backbone interact. energy: -1.234 local terms energy: -226.773436 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -712.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036000 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -197.348 Base-Backbone interact. energy: -0.214 local terms energy: -232.645933 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -733.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.328263 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -177.615 Base-Backbone interact. energy: 2.277 local terms energy: -224.116929 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -93.600 (S_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: 48 Temperature: 1.250000 Total energy: -576.755461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.755461 (E_RNA) where: Base-Base interactions energy: -303.421 where: short stacking energy: -123.232 Base-Backbone interact. energy: 4.955 local terms energy: -197.290276 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -588.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483750 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.345 local terms energy: -196.156200 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: -90.000 (S_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: 48 Temperature: 1.350000 Total energy: -524.151921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.551921 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -112.359 Base-Backbone interact. energy: -1.658 local terms energy: -181.557626 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -958.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.353496 (E_RNA) where: Base-Base interactions energy: -619.812 where: short stacking energy: -260.523 Base-Backbone interact. energy: -2.070 local terms energy: -279.471631 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -925.457914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.457914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.057914 (E_RNA) where: Base-Base interactions energy: -564.122 where: short stacking energy: -252.846 Base-Backbone interact. energy: -1.140 local terms energy: -273.796102 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -879.486575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.486575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.886575 (E_RNA) where: Base-Base interactions energy: -538.694 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.372 local terms energy: -255.820520 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -852.127056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.327056 (E_RNA) where: Base-Base interactions energy: -513.111 where: short stacking energy: -209.347 Base-Backbone interact. energy: -0.230 local terms energy: -246.986013 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -789.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.844587 (E_RNA) where: Base-Base interactions energy: -458.821 where: short stacking energy: -209.359 Base-Backbone interact. energy: -0.275 local terms energy: -238.748160 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: -91.800 (S_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: 49 Temperature: 1.150000 Total energy: -739.118704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.118704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518704 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -186.975 Base-Backbone interact. energy: -0.178 local terms energy: -233.534681 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -684.584748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.584748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.184748 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -190.263 Base-Backbone interact. energy: -1.083 local terms energy: -210.685697 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -650.461943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.461943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461943 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -150.022 Base-Backbone interact. energy: -1.397 local terms energy: -203.399926 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: -90.000 (S_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: 49 Temperature: 1.300000 Total energy: -583.520454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520454 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -125.157 Base-Backbone interact. energy: -1.539 local terms energy: -181.539963 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: -90.000 (S_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: 49 Temperature: 1.350000 Total energy: -550.375626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.375626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575626 (E_RNA) where: Base-Base interactions energy: -279.721 where: short stacking energy: -128.793 Base-Backbone interact. energy: 1.176 local terms energy: -180.031316 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -962.684697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.684697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.084697 (E_RNA) where: Base-Base interactions energy: -617.609 where: short stacking energy: -243.128 Base-Backbone interact. energy: -0.409 local terms energy: -287.066571 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -911.031927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.031927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.031927 (E_RNA) where: Base-Base interactions energy: -555.329 where: short stacking energy: -243.190 Base-Backbone interact. energy: -3.820 local terms energy: -261.882605 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -90.000 (S_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: 50 Temperature: 1.000000 Total energy: -879.871150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.871150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.471150 (E_RNA) where: Base-Base interactions energy: -555.598 where: short stacking energy: -224.938 Base-Backbone interact. energy: -0.062 local terms energy: -237.810574 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: -86.400 (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: 50 Temperature: 1.050000 Total energy: -864.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.064777 (E_RNA) where: Base-Base interactions energy: -520.938 where: short stacking energy: -207.664 Base-Backbone interact. energy: -3.220 local terms energy: -248.907057 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -798.433521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.433521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.633521 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -209.461 Base-Backbone interact. energy: -0.956 local terms energy: -269.961894 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: -91.800 (S_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: 50 Temperature: 1.150000 Total energy: -761.983272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.983272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.183272 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -180.473 Base-Backbone interact. energy: -0.754 local terms energy: -235.351159 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -700.763930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.363930 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -180.314 Base-Backbone interact. energy: 4.746 local terms energy: -255.069383 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -629.843067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.843067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043067 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.936 local terms energy: -196.390610 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: -91.800 (S_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: 50 Temperature: 1.300000 Total energy: -555.915308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.915308 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.813 local terms energy: -178.065168 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: -90.000 (S_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: 50 Temperature: 1.350000 Total energy: -571.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.770793 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -125.206 Base-Backbone interact. energy: -0.578 local terms energy: -180.525533 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -965.399030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.399030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.799030 (E_RNA) where: Base-Base interactions energy: -623.450 where: short stacking energy: -237.754 Base-Backbone interact. energy: -2.046 local terms energy: -282.302786 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -902.647569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.647569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.247569 (E_RNA) where: Base-Base interactions energy: -571.825 where: short stacking energy: -212.097 Base-Backbone interact. energy: -2.031 local terms energy: -242.392015 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -887.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.495101 (E_RNA) where: Base-Base interactions energy: -542.475 where: short stacking energy: -229.320 Base-Backbone interact. energy: -0.478 local terms energy: -254.541894 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -796.547233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.547233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.947233 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -213.704 Base-Backbone interact. energy: 0.950 local terms energy: -235.430453 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -93.600 (S_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: 51 Temperature: 1.100000 Total energy: -841.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.015412 (E_RNA) where: Base-Base interactions energy: -494.249 where: short stacking energy: -216.447 Base-Backbone interact. energy: -0.986 local terms energy: -252.780150 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -745.961441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.961441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161441 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -191.411 Base-Backbone interact. energy: -1.396 local terms energy: -222.956081 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -692.989724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.989724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.389724 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -199.541 Base-Backbone interact. energy: -1.017 local terms energy: -231.252041 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -639.016299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.016299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.016299 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.355 local terms energy: -213.127394 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: -90.000 (S_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: 51 Temperature: 1.300000 Total energy: -575.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.808297 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.134 local terms energy: -189.516014 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: -90.000 (S_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: 51 Temperature: 1.350000 Total energy: -560.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118835 (E_RNA) where: Base-Base interactions energy: -284.926 where: short stacking energy: -127.579 Base-Backbone interact. energy: -1.873 local terms energy: -180.320095 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -971.675749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.675749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.075749 (E_RNA) where: Base-Base interactions energy: -637.776 where: short stacking energy: -254.707 Base-Backbone interact. energy: -2.555 local terms energy: -273.744876 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -919.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.585216 (E_RNA) where: Base-Base interactions energy: -573.545 where: short stacking energy: -210.755 Base-Backbone interact. energy: 2.487 local terms energy: -263.527478 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -896.236852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.236852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.036852 (E_RNA) where: Base-Base interactions energy: -560.038 where: short stacking energy: -245.573 Base-Backbone interact. energy: 0.024 local terms energy: -248.022870 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -778.820605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.820605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.020605 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.289 local terms energy: -239.002690 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: -91.800 (S_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: 52 Temperature: 1.100000 Total energy: -808.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.951391 (E_RNA) where: Base-Base interactions energy: -491.159 where: short stacking energy: -194.929 Base-Backbone interact. energy: -1.305 local terms energy: -222.487649 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: -93.600 (S_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: 52 Temperature: 1.150000 Total energy: -744.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.902688 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -198.955 Base-Backbone interact. energy: -0.065 local terms energy: -207.395807 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -688.992496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.992496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.392496 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -200.900 Base-Backbone interact. energy: -1.177 local terms energy: -194.629638 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -648.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817987 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.285 local terms energy: -200.808576 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -568.303130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703130 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.029 local terms energy: -197.690534 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: -93.600 (S_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: 52 Temperature: 1.350000 Total energy: -543.146858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.546858 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -121.861 Base-Backbone interact. energy: 0.114 local terms energy: -176.027227 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -971.925917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.925917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.325917 (E_RNA) where: Base-Base interactions energy: -640.887 where: short stacking energy: -252.453 Base-Backbone interact. energy: -0.691 local terms energy: -272.747755 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -927.520493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.520493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.920493 (E_RNA) where: Base-Base interactions energy: -606.265 where: short stacking energy: -240.704 Base-Backbone interact. energy: 2.012 local terms energy: -238.666804 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -877.307165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.307165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.907165 (E_RNA) where: Base-Base interactions energy: -519.099 where: short stacking energy: -218.247 Base-Backbone interact. energy: -1.069 local terms energy: -270.739456 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -783.565741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.565741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.965741 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -185.857 Base-Backbone interact. energy: -3.099 local terms energy: -231.001982 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -93.600 (S_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: 53 Temperature: 1.100000 Total energy: -790.459862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.459862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.659862 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -181.267 Base-Backbone interact. energy: -0.733 local terms energy: -243.383159 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: -91.800 (S_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: 53 Temperature: 1.150000 Total energy: -711.333966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.333966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.533966 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.588 local terms energy: -215.033427 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -681.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.414042 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -151.534 Base-Backbone interact. energy: 0.407 local terms energy: -231.453082 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -604.136515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536515 (E_RNA) where: Base-Base interactions energy: -304.044 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.502 local terms energy: -206.994138 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: -93.600 (S_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: 53 Temperature: 1.300000 Total energy: -581.800833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.800833 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.777 local terms energy: -189.849010 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: -90.000 (S_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: 53 Temperature: 1.350000 Total energy: -583.085926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.085926 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.421 local terms energy: -182.747502 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -969.554607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.554607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.954607 (E_RNA) where: Base-Base interactions energy: -627.623 where: short stacking energy: -239.732 Base-Backbone interact. energy: -2.271 local terms energy: -282.060222 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -896.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.980328 (E_RNA) where: Base-Base interactions energy: -555.627 where: short stacking energy: -211.283 Base-Backbone interact. energy: -1.424 local terms energy: -252.929160 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -897.931735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.931735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.731735 (E_RNA) where: Base-Base interactions energy: -552.282 where: short stacking energy: -216.967 Base-Backbone interact. energy: -1.064 local terms energy: -256.385739 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -767.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.168888 (E_RNA) where: Base-Base interactions energy: -465.925 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.433 local terms energy: -207.810904 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -93.600 (S_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: 54 Temperature: 1.100000 Total energy: -781.803194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.803194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.003194 (E_RNA) where: Base-Base interactions energy: -453.433 where: short stacking energy: -192.932 Base-Backbone interact. energy: -0.763 local terms energy: -235.807422 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: -91.800 (S_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: -746.401480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.401480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801480 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -184.832 Base-Backbone interact. energy: -0.846 local terms energy: -235.323439 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -674.416433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.416433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016433 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -171.173 Base-Backbone interact. energy: -2.425 local terms energy: -198.990639 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -591.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874977 (E_RNA) where: Base-Base interactions energy: -297.968 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.441 local terms energy: -203.465903 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: -90.000 (S_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: 54 Temperature: 1.300000 Total energy: -616.669677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.669677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469677 (E_RNA) where: Base-Base interactions energy: -314.720 where: short stacking energy: -148.690 Base-Backbone interact. energy: -1.867 local terms energy: -211.882235 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -88.200 (S_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: -549.151714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.351714 (E_RNA) where: Base-Base interactions energy: -282.242 where: short stacking energy: -111.792 Base-Backbone interact. energy: -1.896 local terms energy: -173.212984 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -960.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.327997 (E_RNA) where: Base-Base interactions energy: -635.454 where: short stacking energy: -225.098 Base-Backbone interact. energy: -2.439 local terms energy: -256.434959 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -66.600 (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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -879.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.084897 (E_RNA) where: Base-Base interactions energy: -548.442 where: short stacking energy: -220.293 Base-Backbone interact. energy: -2.204 local terms energy: -242.438424 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -869.701266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.701266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.301266 (E_RNA) where: Base-Base interactions energy: -525.894 where: short stacking energy: -232.528 Base-Backbone interact. energy: -1.720 local terms energy: -255.687473 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -771.096521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.096521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.496521 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -187.876 Base-Backbone interact. energy: -0.770 local terms energy: -250.543907 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: -93.600 (S_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: -764.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.248266 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -184.642 Base-Backbone interact. energy: -2.296 local terms energy: -256.183557 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: -93.600 (S_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: -739.595070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.595070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.995070 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -192.474 Base-Backbone interact. energy: 1.178 local terms energy: -207.237333 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -662.971718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.971718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.171718 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -187.478 Base-Backbone interact. energy: -0.258 local terms energy: -201.358126 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: -46.800 (S_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: 55 Temperature: 1.250000 Total energy: -618.951541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.351541 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.132 local terms energy: -192.044388 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -564.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879741 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -113.866 Base-Backbone interact. energy: -2.877 local terms energy: -178.626010 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: -93.600 (S_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: -577.353470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153470 (E_RNA) where: Base-Base interactions energy: -292.291 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.682 local terms energy: -196.180010 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -948.476472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.476472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.476472 (E_RNA) where: Base-Base interactions energy: -615.168 where: short stacking energy: -255.693 Base-Backbone interact. energy: -0.858 local terms energy: -278.450639 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: -54.000 (S_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: 56 Temperature: 0.950000 Total energy: -891.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.482984 (E_RNA) where: Base-Base interactions energy: -557.334 where: short stacking energy: -215.560 Base-Backbone interact. energy: -2.906 local terms energy: -248.242966 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -860.994935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.994935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.794935 (E_RNA) where: Base-Base interactions energy: -532.408 where: short stacking energy: -220.467 Base-Backbone interact. energy: -0.601 local terms energy: -239.786146 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -773.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.686932 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -195.591 Base-Backbone interact. energy: -3.160 local terms energy: -229.662237 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: -90.000 (S_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: -770.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.364839 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -196.299 Base-Backbone interact. energy: -1.716 local terms energy: -238.629685 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -91.800 (S_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: -753.718848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.718848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.118848 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -187.699 Base-Backbone interact. energy: -1.836 local terms energy: -202.496331 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -677.942038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.942038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.342038 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -181.931 Base-Backbone interact. energy: -1.597 local terms energy: -205.805597 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -48.600 (S_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: 56 Temperature: 1.250000 Total energy: -585.287164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087164 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -143.917 Base-Backbone interact. energy: 1.207 local terms energy: -169.490285 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -579.756950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.756950 (E_RNA) where: Base-Base interactions energy: -300.307 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.029 local terms energy: -189.420247 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -527.681441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.681441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.881441 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -113.438 Base-Backbone interact. energy: -0.886 local terms energy: -181.411266 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -953.185751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.185751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.585751 (E_RNA) where: Base-Base interactions energy: -615.062 where: short stacking energy: -234.255 Base-Backbone interact. energy: -0.945 local terms energy: -279.578751 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -909.688612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.288612 (E_RNA) where: Base-Base interactions energy: -554.070 where: short stacking energy: -226.203 Base-Backbone interact. energy: -0.964 local terms energy: -268.254394 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -869.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.529717 (E_RNA) where: Base-Base interactions energy: -517.381 where: short stacking energy: -231.103 Base-Backbone interact. energy: -2.106 local terms energy: -260.043184 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: -90.000 (S_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: 57 Temperature: 1.050000 Total energy: -795.456910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.656910 (E_RNA) where: Base-Base interactions energy: -468.364 where: short stacking energy: -208.370 Base-Backbone interact. energy: -2.585 local terms energy: -232.707498 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -91.800 (S_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: 57 Temperature: 1.100000 Total energy: -758.007023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.007023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.207023 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -189.523 Base-Backbone interact. energy: -0.168 local terms energy: -225.182932 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: -91.800 (S_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: 57 Temperature: 1.150000 Total energy: -727.355770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.355770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755770 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -159.059 Base-Backbone interact. energy: -1.458 local terms energy: -214.837006 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -643.919618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319618 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -160.900 Base-Backbone interact. energy: -1.709 local terms energy: -195.913192 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -598.370205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370205 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -147.643 Base-Backbone interact. energy: 1.229 local terms energy: -196.272595 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: -90.000 (S_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: 57 Temperature: 1.300000 Total energy: -606.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.258231 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.437 local terms energy: -166.978268 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -556.218587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.618587 (E_RNA) where: Base-Base interactions energy: -292.844 where: short stacking energy: -135.062 Base-Backbone interact. energy: 2.829 local terms energy: -172.603443 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -966.015767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.015767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.415767 (E_RNA) where: Base-Base interactions energy: -638.678 where: short stacking energy: -254.037 Base-Backbone interact. energy: -2.091 local terms energy: -267.646487 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -930.090072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.090072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.690072 (E_RNA) where: Base-Base interactions energy: -592.437 where: short stacking energy: -227.285 Base-Backbone interact. energy: -2.258 local terms energy: -248.995224 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -889.889058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.889058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.889058 (E_RNA) where: Base-Base interactions energy: -529.583 where: short stacking energy: -236.115 Base-Backbone interact. energy: -0.619 local terms energy: -269.686510 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: -90.000 (S_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: 58 Temperature: 1.050000 Total energy: -817.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848468 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -209.929 Base-Backbone interact. energy: -0.506 local terms energy: -258.569749 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: -93.600 (S_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: 58 Temperature: 1.100000 Total energy: -769.934184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.334184 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -176.114 Base-Backbone interact. energy: 0.116 local terms energy: -237.596422 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -712.554945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.554945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754945 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -165.068 Base-Backbone interact. energy: -1.074 local terms energy: -221.615923 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -643.440714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.440714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640714 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -152.665 Base-Backbone interact. energy: 0.623 local terms energy: -214.024616 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -614.662568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.662568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262568 (E_RNA) where: Base-Base interactions energy: -360.063 where: short stacking energy: -153.976 Base-Backbone interact. energy: -1.842 local terms energy: -202.358440 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -599.609837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809837 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -135.237 Base-Backbone interact. energy: -1.352 local terms energy: -205.385735 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: -91.800 (S_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: 58 Temperature: 1.350000 Total energy: -603.329498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329498 (E_RNA) where: Base-Base interactions energy: -317.926 where: short stacking energy: -139.578 Base-Backbone interact. energy: 0.483 local terms energy: -195.885818 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -976.912532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.912532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.312532 (E_RNA) where: Base-Base interactions energy: -632.101 where: short stacking energy: -252.884 Base-Backbone interact. energy: 1.147 local terms energy: -288.359136 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -70.067 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -925.402290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.402290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.002290 (E_RNA) where: Base-Base interactions energy: -571.546 where: short stacking energy: -238.792 Base-Backbone interact. energy: -3.369 local terms energy: -264.087595 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -920.961690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.961690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.361690 (E_RNA) where: Base-Base interactions energy: -590.838 where: short stacking energy: -232.064 Base-Backbone interact. energy: -1.543 local terms energy: -243.980817 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -796.741864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.741864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.741864 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -210.413 Base-Backbone interact. energy: -1.267 local terms energy: -256.335565 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: -90.000 (S_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: 59 Temperature: 1.100000 Total energy: -777.410517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.410517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.810517 (E_RNA) where: Base-Base interactions energy: -453.691 where: short stacking energy: -202.388 Base-Backbone interact. energy: -2.192 local terms energy: -227.927224 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -724.553829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.553829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.953829 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -202.211 Base-Backbone interact. energy: -1.876 local terms energy: -216.462069 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -682.231271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.231271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431271 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -171.178 Base-Backbone interact. energy: 6.025 local terms energy: -208.582016 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -614.404953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004953 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -129.747 Base-Backbone interact. energy: -1.569 local terms energy: -206.344424 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -600.371742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771742 (E_RNA) where: Base-Base interactions energy: -304.245 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.635 local terms energy: -201.890852 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: -93.600 (S_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: 59 Temperature: 1.350000 Total energy: -567.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318620 (E_RNA) where: Base-Base interactions energy: -303.223 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.343 local terms energy: -173.752511 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -953.947393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.947393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.547393 (E_RNA) where: Base-Base interactions energy: -618.255 where: short stacking energy: -249.446 Base-Backbone interact. energy: -1.886 local terms energy: -274.406227 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: -59.400 (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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -922.937459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.937459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.537459 (E_RNA) where: Base-Base interactions energy: -559.332 where: short stacking energy: -234.716 Base-Backbone interact. energy: -2.042 local terms energy: -275.163329 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -916.588609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.588609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.788609 (E_RNA) where: Base-Base interactions energy: -588.558 where: short stacking energy: -228.990 Base-Backbone interact. energy: -1.894 local terms energy: -243.337092 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -822.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.717639 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.891 local terms energy: -234.694744 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: -93.600 (S_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: 60 Temperature: 1.100000 Total energy: -817.939724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.939724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.139724 (E_RNA) where: Base-Base interactions energy: -485.903 where: short stacking energy: -214.580 Base-Backbone interact. energy: -0.628 local terms energy: -239.609130 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -688.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282811 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -176.740 Base-Backbone interact. energy: 0.621 local terms energy: -211.451856 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -681.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.233661 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -161.285 Base-Backbone interact. energy: -1.098 local terms energy: -207.645372 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -662.494639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.494639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894639 (E_RNA) where: Base-Base interactions energy: -345.145 where: short stacking energy: -148.507 Base-Backbone interact. energy: 1.010 local terms energy: -224.759394 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -93.600 (S_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: 60 Temperature: 1.300000 Total energy: -589.359287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.359287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559287 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -149.352 Base-Backbone interact. energy: 1.179 local terms energy: -178.952786 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -548.799308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.199308 (E_RNA) where: Base-Base interactions energy: -278.725 where: short stacking energy: -121.550 Base-Backbone interact. energy: -1.422 local terms energy: -175.052127 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -977.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.372216 (E_RNA) where: Base-Base interactions energy: -650.127 where: short stacking energy: -253.133 Base-Backbone interact. energy: -2.230 local terms energy: -268.015914 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -944.138873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.138873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.738873 (E_RNA) where: Base-Base interactions energy: -590.140 where: short stacking energy: -227.548 Base-Backbone interact. energy: -1.503 local terms energy: -266.095829 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -896.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.732101 (E_RNA) where: Base-Base interactions energy: -553.245 where: short stacking energy: -235.247 Base-Backbone interact. energy: -0.291 local terms energy: -253.195915 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -825.587841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.587841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.187841 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -213.906 Base-Backbone interact. energy: 1.609 local terms energy: -247.103060 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -832.164611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.164611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.564611 (E_RNA) where: Base-Base interactions energy: -491.348 where: short stacking energy: -193.439 Base-Backbone interact. energy: 0.818 local terms energy: -248.034897 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -728.838116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.238116 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -189.293 Base-Backbone interact. energy: 0.331 local terms energy: -230.617530 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -637.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977657 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -159.978 Base-Backbone interact. energy: -1.227 local terms energy: -214.691788 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: -91.800 (S_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: 61 Temperature: 1.250000 Total energy: -602.295931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495931 (E_RNA) where: Base-Base interactions energy: -321.580 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.104 local terms energy: -188.811919 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: -91.800 (S_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: 61 Temperature: 1.300000 Total energy: -611.954941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354941 (E_RNA) where: Base-Base interactions energy: -341.402 where: short stacking energy: -144.871 Base-Backbone interact. energy: -1.281 local terms energy: -175.672720 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -560.071430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071430 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -116.125 Base-Backbone interact. energy: 1.289 local terms energy: -199.844616 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -980.345503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.345503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.545503 (E_RNA) where: Base-Base interactions energy: -647.396 where: short stacking energy: -252.667 Base-Backbone interact. energy: -1.404 local terms energy: -275.745658 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -918.613884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.613884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.213884 (E_RNA) where: Base-Base interactions energy: -574.346 where: short stacking energy: -225.888 Base-Backbone interact. energy: -0.530 local terms energy: -257.337153 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -886.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.949269 (E_RNA) where: Base-Base interactions energy: -542.651 where: short stacking energy: -218.771 Base-Backbone interact. energy: -2.119 local terms energy: -255.179242 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -806.504701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.504701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.904701 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.159 local terms energy: -251.393860 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: -93.600 (S_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: 62 Temperature: 1.100000 Total energy: -817.674066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.674066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.874066 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -203.098 Base-Backbone interact. energy: -0.803 local terms energy: -247.143147 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -699.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.088614 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.482 local terms energy: -228.833121 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: -48.600 (S_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: 62 Temperature: 1.200000 Total energy: -651.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313686 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -166.199 Base-Backbone interact. energy: 1.328 local terms energy: -214.975250 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -616.749801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.549801 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -154.457 Base-Backbone interact. energy: 0.097 local terms energy: -198.010043 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -595.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308276 (E_RNA) where: Base-Base interactions energy: -299.400 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.132 local terms energy: -202.776062 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: -93.600 (S_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: 62 Temperature: 1.350000 Total energy: -550.414587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.814587 (E_RNA) where: Base-Base interactions energy: -274.677 where: short stacking energy: -133.183 Base-Backbone interact. energy: 0.076 local terms energy: -191.213538 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -979.376716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.376716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.776716 (E_RNA) where: Base-Base interactions energy: -627.985 where: short stacking energy: -238.458 Base-Backbone interact. energy: -1.550 local terms energy: -292.241251 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -925.768953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.768953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.368953 (E_RNA) where: Base-Base interactions energy: -580.830 where: short stacking energy: -218.715 Base-Backbone interact. energy: 0.977 local terms energy: -259.516100 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -888.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.811447 (E_RNA) where: Base-Base interactions energy: -544.419 where: short stacking energy: -230.398 Base-Backbone interact. energy: -1.602 local terms energy: -253.790438 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -791.862805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.862805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.062805 (E_RNA) where: Base-Base interactions energy: -453.984 where: short stacking energy: -197.166 Base-Backbone interact. energy: -0.984 local terms energy: -245.094408 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: -91.800 (S_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: 63 Temperature: 1.100000 Total energy: -797.104706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.104706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.304706 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -184.200 Base-Backbone interact. energy: 0.449 local terms energy: -257.349069 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -657.476817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.476817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676817 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -160.056 Base-Backbone interact. energy: -1.058 local terms energy: -220.518922 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -678.006240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.006240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.406240 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -167.147 Base-Backbone interact. energy: 4.484 local terms energy: -225.297700 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -610.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065938 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.649 local terms energy: -193.105723 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -573.206471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406471 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -130.550 Base-Backbone interact. energy: 0.142 local terms energy: -174.650732 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: -91.800 (S_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: 63 Temperature: 1.350000 Total energy: -539.426782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226782 (E_RNA) where: Base-Base interactions energy: -277.655 where: short stacking energy: -119.914 Base-Backbone interact. energy: 0.811 local terms energy: -174.383483 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -979.432270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.832270 (E_RNA) where: Base-Base interactions energy: -643.715 where: short stacking energy: -248.972 Base-Backbone interact. energy: -1.187 local terms energy: -276.931132 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -930.653499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.653499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.053499 (E_RNA) where: Base-Base interactions energy: -599.082 where: short stacking energy: -222.028 Base-Backbone interact. energy: -1.292 local terms energy: -245.680294 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. 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: -884.385998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.385998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.185998 (E_RNA) where: Base-Base interactions energy: -526.823 where: short stacking energy: -239.723 Base-Backbone interact. energy: -0.873 local terms energy: -268.489970 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -846.058855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.258855 (E_RNA) where: Base-Base interactions energy: -505.817 where: short stacking energy: -207.984 Base-Backbone interact. energy: -0.794 local terms energy: -247.647820 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: -91.800 (S_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: 64 Temperature: 1.100000 Total energy: -790.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.890928 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.242 local terms energy: -245.055262 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -635.030200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430200 (E_RNA) where: Base-Base interactions energy: -338.882 where: short stacking energy: -165.606 Base-Backbone interact. energy: -1.791 local terms energy: -200.757564 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -648.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063204 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -166.937 Base-Backbone interact. energy: 0.673 local terms energy: -203.920376 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: -50.400 (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: 64 Temperature: 1.250000 Total energy: -598.155195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.355195 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -133.831 Base-Backbone interact. energy: -2.188 local terms energy: -186.183537 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -578.030134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030134 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.280 local terms energy: -175.336869 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: -90.000 (S_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: -606.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.265602 (E_RNA) where: Base-Base interactions energy: -317.000 where: short stacking energy: -123.546 Base-Backbone interact. energy: -1.292 local terms energy: -195.973826 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -971.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.331870 (E_RNA) where: Base-Base interactions energy: -632.062 where: short stacking energy: -252.281 Base-Backbone interact. energy: -3.152 local terms energy: -279.117960 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -934.885154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.885154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.485154 (E_RNA) where: Base-Base interactions energy: -559.755 where: short stacking energy: -229.976 Base-Backbone interact. energy: -2.803 local terms energy: -285.927411 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -872.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.193618 (E_RNA) where: Base-Base interactions energy: -534.592 where: short stacking energy: -237.146 Base-Backbone interact. energy: 0.717 local terms energy: -250.318734 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -847.939016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.939016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.939016 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -208.742 Base-Backbone interact. energy: -1.096 local terms energy: -257.827987 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: -90.000 (S_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: 65 Temperature: 1.100000 Total energy: -775.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.756466 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -177.834 Base-Backbone interact. energy: -1.185 local terms energy: -240.829717 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -696.516134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.516134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.716134 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -167.618 Base-Backbone interact. energy: -1.085 local terms energy: -202.709627 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -670.876052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.876052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.276052 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.281 local terms energy: -214.983044 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -605.954495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154495 (E_RNA) where: Base-Base interactions energy: -309.644 where: short stacking energy: -141.884 Base-Backbone interact. energy: 2.753 local terms energy: -207.263583 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: -91.800 (S_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: -609.283851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483851 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -148.252 Base-Backbone interact. energy: 1.007 local terms energy: -210.285081 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: -91.800 (S_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: -570.801898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.001898 (E_RNA) where: Base-Base interactions energy: -308.905 where: short stacking energy: -134.432 Base-Backbone interact. energy: 0.449 local terms energy: -170.545483 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -977.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.199918 (E_RNA) where: Base-Base interactions energy: -635.571 where: short stacking energy: -253.051 Base-Backbone interact. energy: -1.201 local terms energy: -283.428075 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -74.132 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -940.500371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.100371 (E_RNA) where: Base-Base interactions energy: -602.470 where: short stacking energy: -233.676 Base-Backbone interact. energy: -0.844 local terms energy: -250.786795 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: -86.400 (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: 66 Temperature: 1.000000 Total energy: -854.249546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.249546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.049546 (E_RNA) where: Base-Base interactions energy: -498.605 where: short stacking energy: -225.034 Base-Backbone interact. energy: -1.558 local terms energy: -265.885924 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -865.956818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.956818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.156818 (E_RNA) where: Base-Base interactions energy: -513.960 where: short stacking energy: -219.823 Base-Backbone interact. energy: 0.308 local terms energy: -269.504598 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: -82.800 (S_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: -802.224089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.224089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.224089 (E_RNA) where: Base-Base interactions energy: -492.497 where: short stacking energy: -206.520 Base-Backbone interact. energy: 0.313 local terms energy: -220.039548 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -695.562982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762982 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -172.387 Base-Backbone interact. energy: -1.034 local terms energy: -206.305069 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -661.776782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.776782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.376782 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -159.044 Base-Backbone interact. energy: -2.012 local terms energy: -189.059799 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -594.452562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.452562 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -140.959 Base-Backbone interact. energy: 0.788 local terms energy: -183.149448 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -600.398831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398831 (E_RNA) where: Base-Base interactions energy: -332.738 where: short stacking energy: -154.384 Base-Backbone interact. energy: 0.170 local terms energy: -177.830128 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: -90.000 (S_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: 66 Temperature: 1.350000 Total energy: -560.349836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.549836 (E_RNA) where: Base-Base interactions energy: -290.689 where: short stacking energy: -135.235 Base-Backbone interact. energy: 2.788 local terms energy: -180.648834 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -984.912065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.912065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.312065 (E_RNA) where: Base-Base interactions energy: -640.118 where: short stacking energy: -258.547 Base-Backbone interact. energy: 0.527 local terms energy: -287.720828 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -945.928170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.928170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.128170 (E_RNA) where: Base-Base interactions energy: -575.332 where: short stacking energy: -232.914 Base-Backbone interact. energy: -2.766 local terms energy: -285.030180 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -871.567184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.567184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.767184 (E_RNA) where: Base-Base interactions energy: -529.933 where: short stacking energy: -231.511 Base-Backbone interact. energy: -1.302 local terms energy: -248.532710 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -874.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.643795 (E_RNA) where: Base-Base interactions energy: -514.423 where: short stacking energy: -215.389 Base-Backbone interact. energy: 0.376 local terms energy: -270.596230 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: -90.000 (S_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: 67 Temperature: 1.100000 Total energy: -792.658652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.658652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.058652 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -176.229 Base-Backbone interact. energy: -1.030 local terms energy: -244.207934 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -720.409031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.409031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.809031 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -164.212 Base-Backbone interact. energy: -1.047 local terms energy: -242.686895 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -670.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.813310 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -185.263 Base-Backbone interact. energy: -0.524 local terms energy: -210.016959 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -633.504247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504247 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.354 local terms energy: -199.286724 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -608.678908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.678908 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.673 local terms energy: -187.375507 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: -90.000 (S_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: 67 Temperature: 1.350000 Total energy: -527.689249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.689249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.689249 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -122.528 Base-Backbone interact. energy: 0.716 local terms energy: -172.654400 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -971.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.836421 (E_RNA) where: Base-Base interactions energy: -644.068 where: short stacking energy: -247.018 Base-Backbone interact. energy: -0.737 local terms energy: -271.031374 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -937.756502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.756502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.356502 (E_RNA) where: Base-Base interactions energy: -572.133 where: short stacking energy: -232.078 Base-Backbone interact. energy: 3.281 local terms energy: -282.505112 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -886.377624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.177624 (E_RNA) where: Base-Base interactions energy: -550.163 where: short stacking energy: -221.655 Base-Backbone interact. energy: -0.796 local terms energy: -247.218487 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -857.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.954740 (E_RNA) where: Base-Base interactions energy: -502.501 where: short stacking energy: -237.114 Base-Backbone interact. energy: -0.327 local terms energy: -261.126546 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: -93.600 (S_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: 68 Temperature: 1.100000 Total energy: -776.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.799466 (E_RNA) where: Base-Base interactions energy: -451.476 where: short stacking energy: -196.768 Base-Backbone interact. energy: 1.492 local terms energy: -234.815727 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -730.753719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.753719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.953719 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -186.509 Base-Backbone interact. energy: -1.196 local terms energy: -229.479423 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -708.556766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.556766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.156766 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -207.054 Base-Backbone interact. energy: 0.602 local terms energy: -220.785151 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -628.693630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093630 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -140.748 Base-Backbone interact. energy: -1.775 local terms energy: -212.539126 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: -93.600 (S_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: 68 Temperature: 1.300000 Total energy: -572.655270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855270 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.085 local terms energy: -171.370567 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -551.778690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378690 (E_RNA) where: Base-Base interactions energy: -286.322 where: short stacking energy: -120.297 Base-Backbone interact. energy: 2.569 local terms energy: -181.625357 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -969.629405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.629405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.029405 (E_RNA) where: Base-Base interactions energy: -628.139 where: short stacking energy: -263.457 Base-Backbone interact. energy: -0.243 local terms energy: -283.647080 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -927.212751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.212751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.812751 (E_RNA) where: Base-Base interactions energy: -566.229 where: short stacking energy: -242.605 Base-Backbone interact. energy: -2.649 local terms energy: -271.934435 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -877.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.455319 (E_RNA) where: Base-Base interactions energy: -532.048 where: short stacking energy: -211.960 Base-Backbone interact. energy: -1.220 local terms energy: -254.187964 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -871.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.781206 (E_RNA) where: Base-Base interactions energy: -512.266 where: short stacking energy: -213.958 Base-Backbone interact. energy: -1.125 local terms energy: -264.390458 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: -93.600 (S_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: 69 Temperature: 1.100000 Total energy: -796.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.470532 (E_RNA) where: Base-Base interactions energy: -458.132 where: short stacking energy: -181.575 Base-Backbone interact. energy: -1.066 local terms energy: -245.272560 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -720.490773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.090773 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -194.322 Base-Backbone interact. energy: -0.057 local terms energy: -238.619103 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -677.012316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.012316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212316 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.926 local terms energy: -202.836090 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: -91.800 (S_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: 69 Temperature: 1.250000 Total energy: -596.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903084 (E_RNA) where: Base-Base interactions energy: -304.921 where: short stacking energy: -129.427 Base-Backbone interact. energy: -3.091 local terms energy: -201.890982 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -585.161716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.361716 (E_RNA) where: Base-Base interactions energy: -308.396 where: short stacking energy: -142.970 Base-Backbone interact. energy: 2.360 local terms energy: -187.326028 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -532.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621260 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.349 local terms energy: -165.506183 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -950.975993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.975993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.375993 (E_RNA) where: Base-Base interactions energy: -610.360 where: short stacking energy: -248.339 Base-Backbone interact. energy: -1.527 local terms energy: -281.488464 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -936.397654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.397654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.997654 (E_RNA) where: Base-Base interactions energy: -584.358 where: short stacking energy: -238.965 Base-Backbone interact. energy: -1.419 local terms energy: -264.220555 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: -86.400 (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: 70 Temperature: 1.000000 Total energy: -906.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.333132 (E_RNA) where: Base-Base interactions energy: -547.008 where: short stacking energy: -233.564 Base-Backbone interact. energy: -1.325 local terms energy: -265.999948 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -882.968833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.768833 (E_RNA) where: Base-Base interactions energy: -530.174 where: short stacking energy: -216.952 Base-Backbone interact. energy: -0.090 local terms energy: -264.505311 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -703.256498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.256498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.856498 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -172.029 Base-Backbone interact. energy: -1.460 local terms energy: -230.640850 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -50.400 (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: 70 Temperature: 1.150000 Total energy: -741.940893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.940893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.140893 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -176.292 Base-Backbone interact. energy: -1.316 local terms energy: -220.155187 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -671.291091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.291091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691091 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.385 local terms energy: -204.196979 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: -93.600 (S_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: 70 Temperature: 1.250000 Total energy: -593.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693025 (E_RNA) where: Base-Base interactions energy: -307.901 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.589 local terms energy: -191.202757 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -576.031470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431470 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -140.271 Base-Backbone interact. energy: 1.223 local terms energy: -175.924311 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: -93.600 (S_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: -541.965958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965958 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -115.629 Base-Backbone interact. energy: -1.379 local terms energy: -198.116976 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -954.247409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.247409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.047409 (E_RNA) where: Base-Base interactions energy: -622.000 where: short stacking energy: -241.308 Base-Backbone interact. energy: -1.742 local terms energy: -278.306154 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: -52.200 (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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -957.383252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.383252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.583252 (E_RNA) where: Base-Base interactions energy: -600.519 where: short stacking energy: -243.988 Base-Backbone interact. energy: 0.216 local terms energy: -274.280530 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -898.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.609894 (E_RNA) where: Base-Base interactions energy: -556.374 where: short stacking energy: -237.686 Base-Backbone interact. energy: 2.278 local terms energy: -250.513909 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -875.239750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.239750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.439750 (E_RNA) where: Base-Base interactions energy: -548.822 where: short stacking energy: -227.656 Base-Backbone interact. energy: 0.778 local terms energy: -244.395836 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -692.784832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.384832 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -171.438 Base-Backbone interact. energy: 1.475 local terms energy: -206.326336 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: -50.400 (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: 71 Temperature: 1.150000 Total energy: -755.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.010547 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -193.705 Base-Backbone interact. energy: 0.564 local terms energy: -236.131390 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -695.509459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.509459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709459 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -184.997 Base-Backbone interact. energy: 2.690 local terms energy: -220.576392 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -91.800 (S_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: 71 Temperature: 1.250000 Total energy: -589.172580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372580 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -129.949 Base-Backbone interact. energy: 0.737 local terms energy: -195.700591 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: -91.800 (S_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: 71 Temperature: 1.300000 Total energy: -573.411341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611341 (E_RNA) where: Base-Base interactions energy: -285.160 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.881 local terms energy: -195.570516 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: -91.800 (S_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: -525.396787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.596787 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -109.429 Base-Backbone interact. energy: -1.428 local terms energy: -182.085403 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: -91.800 (S_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: 72 Temperature: 0.900000 Total energy: -979.463531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.463531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.863531 (E_RNA) where: Base-Base interactions energy: -616.419 where: short stacking energy: -254.679 Base-Backbone interact. energy: -1.491 local terms energy: -276.953472 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -945.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.079109 (E_RNA) where: Base-Base interactions energy: -595.668 where: short stacking energy: -254.123 Base-Backbone interact. energy: -2.530 local terms energy: -289.880836 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -903.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.692535 (E_RNA) where: Base-Base interactions energy: -558.299 where: short stacking energy: -235.991 Base-Backbone interact. energy: -0.984 local terms energy: -257.409183 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -885.448802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.448802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.648802 (E_RNA) where: Base-Base interactions energy: -534.902 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.677 local terms energy: -258.069584 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -91.800 (S_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: 72 Temperature: 1.100000 Total energy: -780.141633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.141633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.141633 (E_RNA) where: Base-Base interactions energy: -472.648 where: short stacking energy: -186.463 Base-Backbone interact. energy: -1.102 local terms energy: -216.391232 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -669.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.301910 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -164.613 Base-Backbone interact. energy: -1.110 local terms energy: -204.418411 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -50.400 (S_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: 72 Temperature: 1.200000 Total energy: -657.924703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.924703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324703 (E_RNA) where: Base-Base interactions energy: -351.399 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.506 local terms energy: -212.419795 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -679.062824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262824 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -161.105 Base-Backbone interact. energy: 3.550 local terms energy: -210.476463 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: -91.800 (S_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: -571.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979198 (E_RNA) where: Base-Base interactions energy: -295.546 where: short stacking energy: -135.337 Base-Backbone interact. energy: -1.034 local terms energy: -183.399896 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: -91.800 (S_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: 72 Temperature: 1.350000 Total energy: -552.052491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052491 (E_RNA) where: Base-Base interactions energy: -300.132 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.348 local terms energy: -161.572489 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: -90.000 (S_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: 73 Temperature: 0.900000 Total energy: -976.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.312392 (E_RNA) where: Base-Base interactions energy: -614.848 where: short stacking energy: -245.274 Base-Backbone interact. energy: -1.678 local terms energy: -273.786295 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -917.939318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.939318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.539318 (E_RNA) where: Base-Base interactions energy: -554.832 where: short stacking energy: -241.618 Base-Backbone interact. energy: -0.880 local terms energy: -275.827370 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -924.180068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.580068 (E_RNA) where: Base-Base interactions energy: -597.903 where: short stacking energy: -237.418 Base-Backbone interact. energy: -1.948 local terms energy: -266.728993 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -876.620003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.620003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.820003 (E_RNA) where: Base-Base interactions energy: -542.897 where: short stacking energy: -214.662 Base-Backbone interact. energy: -1.721 local terms energy: -240.201425 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: -91.800 (S_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: -797.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.177586 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.499 local terms energy: -233.618775 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -736.367356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.367356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.167356 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -171.356 Base-Backbone interact. energy: 1.262 local terms energy: -220.738977 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -660.850852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.850852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250852 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.363 local terms energy: -201.921337 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -642.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142658 (E_RNA) where: Base-Base interactions energy: -358.308 where: short stacking energy: -157.320 Base-Backbone interact. energy: 1.600 local terms energy: -195.434740 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -621.760060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.760060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.960060 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -141.536 Base-Backbone interact. energy: 0.659 local terms energy: -199.443194 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -91.800 (S_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: 73 Temperature: 1.350000 Total energy: -566.283233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483233 (E_RNA) where: Base-Base interactions energy: -276.028 where: short stacking energy: -127.930 Base-Backbone interact. energy: -1.743 local terms energy: -196.712157 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: -91.800 (S_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: 74 Temperature: 0.900000 Total energy: -991.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.734616 (E_RNA) where: Base-Base interactions energy: -628.834 where: short stacking energy: -245.373 Base-Backbone interact. energy: -0.386 local terms energy: -275.514771 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -933.999802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.999802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.599802 (E_RNA) where: Base-Base interactions energy: -574.687 where: short stacking energy: -256.267 Base-Backbone interact. energy: -1.585 local terms energy: -271.327464 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -954.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.704056 (E_RNA) where: Base-Base interactions energy: -632.453 where: short stacking energy: -239.751 Base-Backbone interact. energy: -3.156 local terms energy: -261.095797 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -854.842774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.842774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.042774 (E_RNA) where: Base-Base interactions energy: -516.033 where: short stacking energy: -217.151 Base-Backbone interact. energy: 0.098 local terms energy: -247.107994 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -778.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.563533 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -189.445 Base-Backbone interact. energy: -1.584 local terms energy: -238.551135 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: -91.800 (S_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: 74 Temperature: 1.150000 Total energy: -750.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.799641 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -191.636 Base-Backbone interact. energy: 1.656 local terms energy: -230.814787 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -653.244242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.244242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444242 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.928 local terms energy: -216.757714 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -656.922522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.922522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122522 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -156.893 Base-Backbone interact. energy: -2.032 local terms energy: -215.791422 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: -55.800 (S_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: 74 Temperature: 1.300000 Total energy: -580.149022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.949022 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.195 local terms energy: -184.453860 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: -88.200 (S_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: 74 Temperature: 1.350000 Total energy: -539.214887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.814887 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -113.583 Base-Backbone interact. energy: -1.190 local terms energy: -173.555197 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: -86.400 (S_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: 75 Temperature: 0.900000 Total energy: -987.470973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.470973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.870973 (E_RNA) where: Base-Base interactions energy: -634.602 where: short stacking energy: -241.881 Base-Backbone interact. energy: -1.235 local terms energy: -267.033782 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -935.153934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.153934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.353934 (E_RNA) where: Base-Base interactions energy: -617.385 where: short stacking energy: -248.153 Base-Backbone interact. energy: -1.707 local terms energy: -260.262736 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -888.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.318272 (E_RNA) where: Base-Base interactions energy: -537.287 where: short stacking energy: -214.494 Base-Backbone interact. energy: -1.541 local terms energy: -263.489889 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -852.298376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.298376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.698376 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -211.746 Base-Backbone interact. energy: -0.343 local terms energy: -264.621151 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -813.234375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.234375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.634375 (E_RNA) where: Base-Base interactions energy: -490.598 where: short stacking energy: -201.041 Base-Backbone interact. energy: -1.870 local terms energy: -227.166355 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: -93.600 (S_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: 75 Temperature: 1.150000 Total energy: -746.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.481748 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -177.585 Base-Backbone interact. energy: -1.026 local terms energy: -217.998382 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: -93.600 (S_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: -648.355503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.355503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555503 (E_RNA) where: Base-Base interactions energy: -349.388 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.961 local terms energy: -206.206761 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -602.260447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460447 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -126.758 Base-Backbone interact. energy: -1.181 local terms energy: -196.837540 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -626.301700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.301700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101700 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.798 local terms energy: -199.656675 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: -61.200 (S_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: 75 Temperature: 1.350000 Total energy: -563.145495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545495 (E_RNA) where: Base-Base interactions energy: -286.910 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.223 local terms energy: -182.411965 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: -93.600 (S_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: 76 Temperature: 0.900000 Total energy: -987.073082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.073082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.673082 (E_RNA) where: Base-Base interactions energy: -622.605 where: short stacking energy: -228.867 Base-Backbone interact. energy: -2.286 local terms energy: -275.782248 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -86.400 (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: 76 Temperature: 0.950000 Total energy: -960.094465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.494465 (E_RNA) where: Base-Base interactions energy: -624.667 where: short stacking energy: -244.038 Base-Backbone interact. energy: 0.108 local terms energy: -277.935819 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. 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: -898.736102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.736102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.936102 (E_RNA) where: Base-Base interactions energy: -546.022 where: short stacking energy: -222.503 Base-Backbone interact. energy: -4.016 local terms energy: -256.898605 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -845.795656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.795656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.195656 (E_RNA) where: Base-Base interactions energy: -501.113 where: short stacking energy: -214.215 Base-Backbone interact. energy: 2.357 local terms energy: -253.440205 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -841.450671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.450671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.850671 (E_RNA) where: Base-Base interactions energy: -498.635 where: short stacking energy: -219.365 Base-Backbone interact. energy: -1.636 local terms energy: -247.579890 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -93.600 (S_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: 76 Temperature: 1.150000 Total energy: -737.954375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.954375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.954375 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -193.672 Base-Backbone interact. energy: -0.060 local terms energy: -230.820039 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -639.318890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318890 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -180.652 Base-Backbone interact. energy: 0.494 local terms energy: -200.742107 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: -90.000 (S_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: -651.020309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.020309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020309 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -145.714 Base-Backbone interact. energy: -1.141 local terms energy: -191.333486 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -596.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239814 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.971 local terms energy: -196.298366 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: -61.200 (S_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: 76 Temperature: 1.350000 Total energy: -584.762033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.162033 (E_RNA) where: Base-Base interactions energy: -308.453 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.987 local terms energy: -181.722278 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: -93.600 (S_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: 77 Temperature: 0.900000 Total energy: -987.732876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.732876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.932876 (E_RNA) where: Base-Base interactions energy: -619.735 where: short stacking energy: -232.517 Base-Backbone interact. energy: -1.406 local terms energy: -283.791758 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -935.149737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.149737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.749737 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -247.353 Base-Backbone interact. energy: -1.971 local terms energy: -281.412181 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -907.181446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.181446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.581446 (E_RNA) where: Base-Base interactions energy: -573.614 where: short stacking energy: -238.320 Base-Backbone interact. energy: -2.221 local terms energy: -273.746620 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: -57.600 (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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -843.966453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.966453 (E_RNA) where: Base-Base interactions energy: -508.668 where: short stacking energy: -207.995 Base-Backbone interact. energy: 0.035 local terms energy: -245.333053 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: -90.000 (S_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: 77 Temperature: 1.100000 Total energy: -812.760558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.760558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.160558 (E_RNA) where: Base-Base interactions energy: -480.868 where: short stacking energy: -192.405 Base-Backbone interact. energy: -1.533 local terms energy: -236.759668 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -93.600 (S_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: 77 Temperature: 1.150000 Total energy: -747.713157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.913157 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -169.822 Base-Backbone interact. energy: -1.231 local terms energy: -213.630264 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -639.369945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.369945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769945 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.322 local terms energy: -204.342073 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -93.600 (S_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: 77 Temperature: 1.250000 Total energy: -662.452106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.452106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452106 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -156.006 Base-Backbone interact. energy: 2.983 local terms energy: -216.203624 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -599.597630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397630 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -164.349 Base-Backbone interact. energy: 1.458 local terms energy: -196.780807 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: -61.200 (S_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: 77 Temperature: 1.350000 Total energy: -588.306140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506140 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -124.968 Base-Backbone interact. energy: -1.758 local terms energy: -192.265730 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: -91.800 (S_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: 78 Temperature: 0.900000 Total energy: -987.051419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.051419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.451419 (E_RNA) where: Base-Base interactions energy: -621.728 where: short stacking energy: -248.552 Base-Backbone interact. energy: 1.389 local terms energy: -282.113123 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -943.125194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.125194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.525194 (E_RNA) where: Base-Base interactions energy: -587.762 where: short stacking energy: -251.562 Base-Backbone interact. energy: -2.447 local terms energy: -268.316025 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: -84.600 (S_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: 78 Temperature: 1.000000 Total energy: -905.175113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.175113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.375113 (E_RNA) where: Base-Base interactions energy: -573.475 where: short stacking energy: -246.563 Base-Backbone interact. energy: -2.866 local terms energy: -273.033929 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: -55.800 (S_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: 78 Temperature: 1.050000 Total energy: -852.451371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.451371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.851371 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -207.783 Base-Backbone interact. energy: -0.179 local terms energy: -247.583112 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: -93.600 (S_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: 78 Temperature: 1.100000 Total energy: -822.039938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.039938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.239938 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -212.295 Base-Backbone interact. energy: -0.273 local terms energy: -240.142860 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: -91.800 (S_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: -792.751440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.751440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.751440 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -183.422 Base-Backbone interact. energy: -2.157 local terms energy: -250.579343 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -645.700533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.700533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900533 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -144.573 Base-Backbone interact. energy: -1.212 local terms energy: -199.501881 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -648.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143830 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -150.380 Base-Backbone interact. energy: 3.189 local terms energy: -221.993301 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: -82.800 (S_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: 78 Temperature: 1.300000 Total energy: -560.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.236705 (E_RNA) where: Base-Base interactions energy: -294.308 where: short stacking energy: -122.425 Base-Backbone interact. energy: 3.098 local terms energy: -177.027235 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -522.177350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377350 (E_RNA) where: Base-Base interactions energy: -300.383 where: short stacking energy: -124.602 Base-Backbone interact. energy: 3.241 local terms energy: -169.236036 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: -55.800 (S_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: 79 Temperature: 0.900000 Total energy: -973.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.737192 (E_RNA) where: Base-Base interactions energy: -611.093 where: short stacking energy: -242.992 Base-Backbone interact. energy: 0.216 local terms energy: -275.859385 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: -86.400 (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: 79 Temperature: 0.950000 Total energy: -950.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.080227 (E_RNA) where: Base-Base interactions energy: -617.821 where: short stacking energy: -259.125 Base-Backbone interact. energy: -0.880 local terms energy: -274.379357 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -905.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.197959 (E_RNA) where: Base-Base interactions energy: -560.779 where: short stacking energy: -226.725 Base-Backbone interact. energy: -1.087 local terms energy: -255.331919 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: -88.200 (S_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: 79 Temperature: 1.050000 Total energy: -887.235755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.235755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435755 (E_RNA) where: Base-Base interactions energy: -520.293 where: short stacking energy: -218.982 Base-Backbone interact. energy: 0.458 local terms energy: -275.600867 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: -91.800 (S_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: 79 Temperature: 1.100000 Total energy: -809.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.635294 (E_RNA) where: Base-Base interactions energy: -472.526 where: short stacking energy: -191.377 Base-Backbone interact. energy: -2.163 local terms energy: -244.946535 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -90.000 (S_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: -817.482698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.882698 (E_RNA) where: Base-Base interactions energy: -487.618 where: short stacking energy: -218.796 Base-Backbone interact. energy: 3.850 local terms energy: -249.114843 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -624.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.187886 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.989 local terms energy: -210.313907 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: -93.600 (S_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: -627.292522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.292522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092522 (E_RNA) where: Base-Base interactions energy: -364.777 where: short stacking energy: -166.368 Base-Backbone interact. energy: 4.344 local terms energy: -178.659375 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -577.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705563 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -135.012 Base-Backbone interact. energy: 0.353 local terms energy: -179.731572 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -545.156447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756447 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -119.924 Base-Backbone interact. energy: -1.132 local terms energy: -159.303347 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: -68.400 (S_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: 80 Temperature: 0.900000 Total energy: -986.929542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.929542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.329542 (E_RNA) where: Base-Base interactions energy: -635.256 where: short stacking energy: -238.940 Base-Backbone interact. energy: -1.835 local terms energy: -265.238123 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -952.963936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.963936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.363936 (E_RNA) where: Base-Base interactions energy: -610.386 where: short stacking energy: -240.364 Base-Backbone interact. energy: -1.513 local terms energy: -283.464865 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -889.180949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.180949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.980949 (E_RNA) where: Base-Base interactions energy: -557.110 where: short stacking energy: -233.700 Base-Backbone interact. energy: -2.483 local terms energy: -241.387932 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: -88.200 (S_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: -891.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.888089 (E_RNA) where: Base-Base interactions energy: -560.232 where: short stacking energy: -238.265 Base-Backbone interact. energy: -1.330 local terms energy: -240.326209 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: -90.000 (S_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: 80 Temperature: 1.100000 Total energy: -832.129428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.129428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.329428 (E_RNA) where: Base-Base interactions energy: -498.381 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.675 local terms energy: -241.273341 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: -91.800 (S_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: -798.918422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.318422 (E_RNA) where: Base-Base interactions energy: -470.968 where: short stacking energy: -208.928 Base-Backbone interact. energy: -0.699 local terms energy: -242.651947 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -624.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176290 (E_RNA) where: Base-Base interactions energy: -339.661 where: short stacking energy: -154.842 Base-Backbone interact. energy: 1.377 local terms energy: -195.891828 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: -90.000 (S_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: 80 Temperature: 1.250000 Total energy: -611.752302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.752302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952302 (E_RNA) where: Base-Base interactions energy: -315.883 where: short stacking energy: -150.590 Base-Backbone interact. energy: 0.123 local terms energy: -204.191767 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: -91.800 (S_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: 80 Temperature: 1.300000 Total energy: -563.147562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.147562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.547562 (E_RNA) where: Base-Base interactions energy: -296.988 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.078 local terms energy: -172.481585 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -551.382936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582936 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.219 local terms energy: -161.712361 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: -73.800 (S_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: 81 Temperature: 0.900000 Total energy: -981.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.866457 (E_RNA) where: Base-Base interactions energy: -623.714 where: short stacking energy: -241.084 Base-Backbone interact. energy: -1.053 local terms energy: -272.100060 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -943.249017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.649017 (E_RNA) where: Base-Base interactions energy: -626.228 where: short stacking energy: -237.700 Base-Backbone interact. energy: -1.712 local terms energy: -257.708288 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. 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: -879.774504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.774504 (E_RNA) where: Base-Base interactions energy: -527.515 where: short stacking energy: -205.919 Base-Backbone interact. energy: -0.540 local terms energy: -261.718936 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: -90.000 (S_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: -896.215736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.215736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.415736 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -225.344 Base-Backbone interact. energy: -2.271 local terms energy: -264.045286 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -819.158271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.158271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.158271 (E_RNA) where: Base-Base interactions energy: -479.108 where: short stacking energy: -198.817 Base-Backbone interact. energy: -1.448 local terms energy: -248.602072 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -58.023 Dist. restrs. and SS energy: -90.000 (S_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: -808.367909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.167909 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -204.122 Base-Backbone interact. energy: 0.613 local terms energy: -238.175642 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -624.299640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699640 (E_RNA) where: Base-Base interactions energy: -336.623 where: short stacking energy: -150.764 Base-Backbone interact. energy: -1.984 local terms energy: -192.092429 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: -93.600 (S_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: 81 Temperature: 1.250000 Total energy: -592.168843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568843 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.210 local terms energy: -191.877903 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: -93.600 (S_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: -557.349675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549675 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -133.387 Base-Backbone interact. energy: -1.032 local terms energy: -180.624170 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -599.535365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.935365 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.745 local terms energy: -186.955684 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: -75.600 (S_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: 82 Temperature: 0.900000 Total energy: -977.594306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.594306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.994306 (E_RNA) where: Base-Base interactions energy: -638.306 where: short stacking energy: -245.501 Base-Backbone interact. energy: -1.320 local terms energy: -253.368117 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -943.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.387285 (E_RNA) where: Base-Base interactions energy: -596.521 where: short stacking energy: -235.880 Base-Backbone interact. energy: -1.305 local terms energy: -289.561777 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: -55.800 (S_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: 82 Temperature: 1.000000 Total energy: -939.057297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.057297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.457297 (E_RNA) where: Base-Base interactions energy: -579.671 where: short stacking energy: -247.590 Base-Backbone interact. energy: -0.487 local terms energy: -265.298665 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -853.776651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.776651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.776651 (E_RNA) where: Base-Base interactions energy: -517.990 where: short stacking energy: -225.930 Base-Backbone interact. energy: -2.365 local terms energy: -243.421807 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -825.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.946095 (E_RNA) where: Base-Base interactions energy: -493.690 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.934 local terms energy: -237.322228 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: -93.600 (S_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: -799.713926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.913926 (E_RNA) where: Base-Base interactions energy: -478.408 where: short stacking energy: -202.723 Base-Backbone interact. energy: 2.081 local terms energy: -231.587556 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -652.680074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.680074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080074 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.742 local terms energy: -194.693442 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: -93.600 (S_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: -609.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599327 (E_RNA) where: Base-Base interactions energy: -328.295 where: short stacking energy: -143.540 Base-Backbone interact. energy: 0.181 local terms energy: -187.485423 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: -93.600 (S_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: -599.421289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.821289 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.613 local terms energy: -195.887276 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -571.649379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.849379 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -127.604 Base-Backbone interact. energy: 0.852 local terms energy: -180.199574 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: -73.800 (S_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: 83 Temperature: 0.900000 Total energy: -991.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.606651 (E_RNA) where: Base-Base interactions energy: -622.078 where: short stacking energy: -231.539 Base-Backbone interact. energy: -1.526 local terms energy: -281.003145 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -86.400 (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: 83 Temperature: 0.950000 Total energy: -972.380069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.380069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.780069 (E_RNA) where: Base-Base interactions energy: -630.604 where: short stacking energy: -241.201 Base-Backbone interact. energy: -0.592 local terms energy: -283.584219 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: -57.600 (S_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: 83 Temperature: 1.000000 Total energy: -936.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.343670 (E_RNA) where: Base-Base interactions energy: -584.202 where: short stacking energy: -251.114 Base-Backbone interact. energy: -0.889 local terms energy: -259.252355 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -848.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635664 (E_RNA) where: Base-Base interactions energy: -499.293 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.558 local terms energy: -260.783803 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -88.200 (S_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: 83 Temperature: 1.100000 Total energy: -845.621111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.621111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.421111 (E_RNA) where: Base-Base interactions energy: -517.098 where: short stacking energy: -217.654 Base-Backbone interact. energy: -2.372 local terms energy: -237.950260 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -59.611 Dist. restrs. and SS energy: -88.200 (S_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: -776.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.579402 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -196.698 Base-Backbone interact. energy: 0.034 local terms energy: -243.477954 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -623.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175844 (E_RNA) where: Base-Base interactions energy: -351.306 where: short stacking energy: -161.134 Base-Backbone interact. energy: -2.715 local terms energy: -181.155041 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -620.386310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.386310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586310 (E_RNA) where: Base-Base interactions energy: -335.516 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.472 local terms energy: -192.598137 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: -91.800 (S_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: -579.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038872 (E_RNA) where: Base-Base interactions energy: -303.323 where: short stacking energy: -136.271 Base-Backbone interact. energy: -1.887 local terms energy: -180.829607 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -545.110612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.510612 (E_RNA) where: Base-Base interactions energy: -292.634 where: short stacking energy: -115.532 Base-Backbone interact. energy: -1.563 local terms energy: -175.313740 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: -75.600 (S_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: -996.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.310814 (E_RNA) where: Base-Base interactions energy: -626.763 where: short stacking energy: -225.295 Base-Backbone interact. energy: -2.128 local terms energy: -281.419300 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: -86.400 (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: 84 Temperature: 0.950000 Total energy: -948.929319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.929319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.329319 (E_RNA) where: Base-Base interactions energy: -633.270 where: short stacking energy: -236.483 Base-Backbone interact. energy: -1.827 local terms energy: -256.231559 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -57.600 (S_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: 84 Temperature: 1.000000 Total energy: -950.855400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.855400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.255400 (E_RNA) where: Base-Base interactions energy: -598.700 where: short stacking energy: -266.009 Base-Backbone interact. energy: 1.698 local terms energy: -260.253592 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -855.316866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.316866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.316866 (E_RNA) where: Base-Base interactions energy: -505.993 where: short stacking energy: -213.431 Base-Backbone interact. energy: -2.210 local terms energy: -257.114054 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: -90.000 (S_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: 84 Temperature: 1.100000 Total energy: -865.023984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.023984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.023984 (E_RNA) where: Base-Base interactions energy: -509.735 where: short stacking energy: -211.669 Base-Backbone interact. energy: 0.630 local terms energy: -265.919586 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -90.000 (S_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: -766.405109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.405109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.805109 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -211.825 Base-Backbone interact. energy: -0.773 local terms energy: -218.878079 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -93.600 (S_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: -638.188001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.188001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388001 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -187.267 Base-Backbone interact. energy: 0.627 local terms energy: -190.659161 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -651.483301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.483301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683301 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -140.841 Base-Backbone interact. energy: -1.140 local terms energy: -181.759795 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: -82.800 (S_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: 84 Temperature: 1.300000 Total energy: -582.178961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978961 (E_RNA) where: Base-Base interactions energy: -311.805 where: short stacking energy: -136.553 Base-Backbone interact. energy: 0.157 local terms energy: -182.331323 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -571.327707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327707 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -140.437 Base-Backbone interact. energy: 4.305 local terms energy: -183.351829 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: -81.000 (S_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: -968.913400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.513400 (E_RNA) where: Base-Base interactions energy: -614.015 where: short stacking energy: -227.834 Base-Backbone interact. energy: -0.454 local terms energy: -268.044807 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: -86.400 (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: -953.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.510451 (E_RNA) where: Base-Base interactions energy: -620.888 where: short stacking energy: -244.175 Base-Backbone interact. energy: -0.077 local terms energy: -274.545132 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: -57.600 (S_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: 85 Temperature: 1.000000 Total energy: -953.907850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.907850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.107850 (E_RNA) where: Base-Base interactions energy: -580.359 where: short stacking energy: -239.529 Base-Backbone interact. energy: -0.556 local terms energy: -281.192952 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -882.484065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.484065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.884065 (E_RNA) where: Base-Base interactions energy: -531.067 where: short stacking energy: -221.978 Base-Backbone interact. energy: -1.348 local terms energy: -256.468469 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -855.484063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.484063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.284063 (E_RNA) where: Base-Base interactions energy: -517.591 where: short stacking energy: -219.120 Base-Backbone interact. energy: -2.383 local terms energy: -247.310236 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -88.200 (S_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: -766.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.160164 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -197.903 Base-Backbone interact. energy: -0.926 local terms energy: -243.514674 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -602.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607910 (E_RNA) where: Base-Base interactions energy: -309.316 where: short stacking energy: -158.621 Base-Backbone interact. energy: 0.159 local terms energy: -206.450789 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -86.400 (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: 85 Temperature: 1.250000 Total energy: -656.190685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.190685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390685 (E_RNA) where: Base-Base interactions energy: -357.200 where: short stacking energy: -168.081 Base-Backbone interact. energy: 1.811 local terms energy: -209.002423 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: -91.800 (S_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: 85 Temperature: 1.300000 Total energy: -558.493540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.493540 (E_RNA) where: Base-Base interactions energy: -289.799 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.518 local terms energy: -178.176836 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -532.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.430337 (E_RNA) where: Base-Base interactions energy: -271.697 where: short stacking energy: -126.694 Base-Backbone interact. energy: -1.496 local terms energy: -174.238043 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: -84.600 (S_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: 86 Temperature: 0.900000 Total energy: -959.349132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.349132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.749132 (E_RNA) where: Base-Base interactions energy: -607.897 where: short stacking energy: -225.886 Base-Backbone interact. energy: -1.698 local terms energy: -265.154424 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -934.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.945812 (E_RNA) where: Base-Base interactions energy: -617.944 where: short stacking energy: -244.988 Base-Backbone interact. energy: -2.074 local terms energy: -256.927481 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: -57.600 (S_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: 86 Temperature: 1.000000 Total energy: -967.827307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.827307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.027307 (E_RNA) where: Base-Base interactions energy: -600.711 where: short stacking energy: -249.244 Base-Backbone interact. energy: -0.248 local terms energy: -275.067879 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -877.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.614749 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -208.160 Base-Backbone interact. energy: -1.319 local terms energy: -271.782198 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -853.568375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.568375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.768375 (E_RNA) where: Base-Base interactions energy: -515.917 where: short stacking energy: -219.568 Base-Backbone interact. energy: -0.629 local terms energy: -254.222880 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: -82.800 (S_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: 86 Temperature: 1.150000 Total energy: -769.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.199722 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -194.338 Base-Backbone interact. energy: -0.721 local terms energy: -234.926313 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -670.557632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.557632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957632 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -178.852 Base-Backbone interact. energy: 0.580 local terms energy: -203.455189 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: -93.600 (S_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: -602.145286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.345286 (E_RNA) where: Base-Base interactions energy: -334.593 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.835 local terms energy: -174.916639 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -557.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.862237 (E_RNA) where: Base-Base interactions energy: -297.761 where: short stacking energy: -136.408 Base-Backbone interact. energy: 0.316 local terms energy: -175.417863 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: -84.600 (S_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: -559.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.313127 (E_RNA) where: Base-Base interactions energy: -293.551 where: short stacking energy: -123.142 Base-Backbone interact. energy: -2.444 local terms energy: -170.318451 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: -93.600 (S_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: 87 Temperature: 0.900000 Total energy: -968.187914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.187914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.587914 (E_RNA) where: Base-Base interactions energy: -606.329 where: short stacking energy: -237.098 Base-Backbone interact. energy: -2.417 local terms energy: -274.841800 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -954.123584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.123584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.323584 (E_RNA) where: Base-Base interactions energy: -628.291 where: short stacking energy: -247.844 Base-Backbone interact. energy: -1.473 local terms energy: -268.559824 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: -55.800 (S_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: 87 Temperature: 1.000000 Total energy: -956.124829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.124829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.124829 (E_RNA) where: Base-Base interactions energy: -592.354 where: short stacking energy: -249.211 Base-Backbone interact. energy: -0.209 local terms energy: -273.561846 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -877.589714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.589714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.789714 (E_RNA) where: Base-Base interactions energy: -525.139 where: short stacking energy: -201.040 Base-Backbone interact. energy: -1.757 local terms energy: -258.893507 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -91.800 (S_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: -831.279421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.279421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.879421 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -209.820 Base-Backbone interact. energy: -2.683 local terms energy: -234.187697 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -86.400 (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: 87 Temperature: 1.150000 Total energy: -749.322664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.322664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.122664 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -186.463 Base-Backbone interact. energy: 0.266 local terms energy: -216.382410 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -698.993395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.993395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393395 (E_RNA) where: Base-Base interactions energy: -383.242 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.440 local terms energy: -221.711312 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -591.364564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.564564 (E_RNA) where: Base-Base interactions energy: -309.881 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.860 local terms energy: -190.543129 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: -91.800 (S_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: 87 Temperature: 1.300000 Total energy: -582.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664828 (E_RNA) where: Base-Base interactions energy: -288.728 where: short stacking energy: -132.414 Base-Backbone interact. energy: 0.069 local terms energy: -200.005943 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: -93.600 (S_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: -572.254176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.254176 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -133.779 Base-Backbone interact. energy: 3.076 local terms energy: -170.926168 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: -90.000 (S_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: 88 Temperature: 0.900000 Total energy: -971.415243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.415243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.015243 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -225.730 Base-Backbone interact. energy: -1.741 local terms energy: -291.164463 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: -86.400 (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: 88 Temperature: 0.950000 Total energy: -942.670049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.670049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.070049 (E_RNA) where: Base-Base interactions energy: -605.001 where: short stacking energy: -249.180 Base-Backbone interact. energy: -1.520 local terms energy: -278.548897 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -57.600 (S_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: 88 Temperature: 1.000000 Total energy: -944.693629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.693629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.893629 (E_RNA) where: Base-Base interactions energy: -580.247 where: short stacking energy: -251.512 Base-Backbone interact. energy: -0.770 local terms energy: -271.877031 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -845.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.782259 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -191.183 Base-Backbone interact. energy: -1.113 local terms energy: -242.876942 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: -91.800 (S_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: -825.090251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.090251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.690251 (E_RNA) where: Base-Base interactions energy: -487.142 where: short stacking energy: -197.980 Base-Backbone interact. energy: -0.343 local terms energy: -251.205271 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: -86.400 (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: 88 Temperature: 1.150000 Total energy: -791.150855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.150855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.550855 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -196.894 Base-Backbone interact. energy: -2.020 local terms energy: -239.404513 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -687.113951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.113951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513951 (E_RNA) where: Base-Base interactions energy: -373.018 where: short stacking energy: -164.531 Base-Backbone interact. energy: 5.981 local terms energy: -226.477037 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -603.542080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942080 (E_RNA) where: Base-Base interactions energy: -310.301 where: short stacking energy: -138.093 Base-Backbone interact. energy: -1.023 local terms energy: -198.617823 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: -93.600 (S_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: -540.265008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065008 (E_RNA) where: Base-Base interactions energy: -282.341 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.605 local terms energy: -169.118657 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: -88.200 (S_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: 88 Temperature: 1.350000 Total energy: -560.343772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343772 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.951 local terms energy: -180.456756 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: -90.000 (S_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: 89 Temperature: 0.900000 Total energy: -983.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.370887 (E_RNA) where: Base-Base interactions energy: -632.057 where: short stacking energy: -231.082 Base-Backbone interact. energy: -1.689 local terms energy: -263.624800 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: -86.400 (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: 89 Temperature: 0.950000 Total energy: -944.372885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.772885 (E_RNA) where: Base-Base interactions energy: -603.004 where: short stacking energy: -241.800 Base-Backbone interact. energy: -2.185 local terms energy: -281.583568 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -57.600 (S_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: 89 Temperature: 1.000000 Total energy: -955.027648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.027648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.427648 (E_RNA) where: Base-Base interactions energy: -588.528 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.639 local terms energy: -272.259901 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: -93.600 (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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -859.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.850537 (E_RNA) where: Base-Base interactions energy: -500.578 where: short stacking energy: -216.126 Base-Backbone interact. energy: -2.081 local terms energy: -263.192335 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -821.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.833905 (E_RNA) where: Base-Base interactions energy: -486.780 where: short stacking energy: -206.835 Base-Backbone interact. energy: -1.966 local terms energy: -244.088040 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: -88.200 (S_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: 89 Temperature: 1.150000 Total energy: -792.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.595233 (E_RNA) where: Base-Base interactions energy: -474.317 where: short stacking energy: -205.640 Base-Backbone interact. energy: -1.254 local terms energy: -225.023616 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -661.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948521 (E_RNA) where: Base-Base interactions energy: -344.708 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.109 local terms energy: -225.131430 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -579.173780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373780 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -124.377 Base-Backbone interact. energy: 1.427 local terms energy: -200.365506 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: -91.800 (S_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: 89 Temperature: 1.300000 Total energy: -598.135022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735022 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.530 local terms energy: -194.392792 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: -86.400 (S_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: 89 Temperature: 1.350000 Total energy: -582.240291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440291 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -130.393 Base-Backbone interact. energy: -1.575 local terms energy: -191.499809 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: -91.800 (S_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: 90 Temperature: 0.900000 Total energy: -985.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.549476 (E_RNA) where: Base-Base interactions energy: -627.818 where: short stacking energy: -243.300 Base-Backbone interact. energy: -2.695 local terms energy: -269.037093 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: -86.400 (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: 90 Temperature: 0.950000 Total energy: -946.676043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.876043 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -259.742 Base-Backbone interact. energy: -2.759 local terms energy: -279.892839 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: -55.800 (S_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: 90 Temperature: 1.000000 Total energy: -922.277558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.277558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.677558 (E_RNA) where: Base-Base interactions energy: -553.978 where: short stacking energy: -238.926 Base-Backbone interact. energy: 2.037 local terms energy: -276.736937 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: -93.600 (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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -843.392583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.392583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.792583 (E_RNA) where: Base-Base interactions energy: -497.782 where: short stacking energy: -200.292 Base-Backbone interact. energy: -0.364 local terms energy: -251.647027 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: -93.600 (S_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: 90 Temperature: 1.100000 Total energy: -815.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.324064 (E_RNA) where: Base-Base interactions energy: -489.154 where: short stacking energy: -206.849 Base-Backbone interact. energy: 1.735 local terms energy: -241.904169 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: -86.400 (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: 90 Temperature: 1.150000 Total energy: -833.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.978735 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -210.341 Base-Backbone interact. energy: -0.834 local terms energy: -252.225243 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -614.575566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.575566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775566 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -144.187 Base-Backbone interact. energy: 1.799 local terms energy: -215.453275 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -630.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715211 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.926 local terms energy: -220.340809 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: -91.800 (S_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: 90 Temperature: 1.300000 Total energy: -580.335119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.135119 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -138.594 Base-Backbone interact. energy: 4.252 local terms energy: -195.648434 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: -88.200 (S_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: 90 Temperature: 1.350000 Total energy: -571.608409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.608409 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -119.194 Base-Backbone interact. energy: 3.944 local terms energy: -210.259566 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: -90.000 (S_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: 91 Temperature: 0.900000 Total energy: -1007.396571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.396571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.996571 (E_RNA) where: Base-Base interactions energy: -636.215 where: short stacking energy: -236.728 Base-Backbone interact. energy: -2.076 local terms energy: -282.706145 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: -86.400 (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: 91 Temperature: 0.950000 Total energy: -933.729852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.729852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.129852 (E_RNA) where: Base-Base interactions energy: -607.970 where: short stacking energy: -251.841 Base-Backbone interact. energy: -1.364 local terms energy: -266.795785 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -57.600 (S_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: 91 Temperature: 1.000000 Total energy: -924.324123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.324123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.724123 (E_RNA) where: Base-Base interactions energy: -571.466 where: short stacking energy: -235.078 Base-Backbone interact. energy: 1.239 local terms energy: -260.497179 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -861.187491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.187491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.987491 (E_RNA) where: Base-Base interactions energy: -528.665 where: short stacking energy: -201.030 Base-Backbone interact. energy: -1.554 local terms energy: -242.768361 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: -88.200 (S_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: 91 Temperature: 1.100000 Total energy: -833.433579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.433579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.633579 (E_RNA) where: Base-Base interactions energy: -498.686 where: short stacking energy: -204.447 Base-Backbone interact. energy: 3.455 local terms energy: -246.402483 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: -91.800 (S_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: 91 Temperature: 1.150000 Total energy: -817.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.356402 (E_RNA) where: Base-Base interactions energy: -485.608 where: short stacking energy: -189.868 Base-Backbone interact. energy: -0.851 local terms energy: -237.897026 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -606.054548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054548 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -134.313 Base-Backbone interact. energy: -1.069 local terms energy: -189.594459 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: -90.000 (S_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: 91 Temperature: 1.250000 Total energy: -618.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885880 (E_RNA) where: Base-Base interactions energy: -318.318 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.712 local terms energy: -205.856642 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -577.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.808520 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -144.762 Base-Backbone interact. energy: -1.047 local terms energy: -189.205083 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: -90.000 (S_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: 91 Temperature: 1.350000 Total energy: -544.499730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.499730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.899730 (E_RNA) where: Base-Base interactions energy: -275.829 where: short stacking energy: -119.126 Base-Backbone interact. energy: 1.365 local terms energy: -176.435654 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: -93.600 (S_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: 92 Temperature: 0.900000 Total energy: -998.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.536203 (E_RNA) where: Base-Base interactions energy: -641.456 where: short stacking energy: -240.744 Base-Backbone interact. energy: -0.740 local terms energy: -270.340113 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: -86.400 (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: 92 Temperature: 0.950000 Total energy: -929.667363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.667363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.067363 (E_RNA) where: Base-Base interactions energy: -588.933 where: short stacking energy: -244.458 Base-Backbone interact. energy: -2.661 local terms energy: -280.473239 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -57.600 (S_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: 92 Temperature: 1.000000 Total energy: -966.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.232623 (E_RNA) where: Base-Base interactions energy: -611.642 where: short stacking energy: -238.862 Base-Backbone interact. energy: -0.774 local terms energy: -260.816228 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -840.118136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.118136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.118136 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -211.094 Base-Backbone interact. energy: 0.058 local terms energy: -255.150302 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: -90.000 (S_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: -818.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.610857 (E_RNA) where: Base-Base interactions energy: -474.649 where: short stacking energy: -201.479 Base-Backbone interact. energy: -1.809 local terms energy: -248.152619 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: -93.600 (S_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: 92 Temperature: 1.150000 Total energy: -831.641002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.641002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.841002 (E_RNA) where: Base-Base interactions energy: -507.901 where: short stacking energy: -197.390 Base-Backbone interact. energy: 0.402 local terms energy: -232.341760 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: -91.800 (S_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: -637.320658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.320658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520658 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -179.210 Base-Backbone interact. energy: -2.087 local terms energy: -190.072652 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -584.590278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.590278 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.888 local terms energy: -179.979654 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: -90.000 (S_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: 92 Temperature: 1.300000 Total energy: -590.653678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453678 (E_RNA) where: Base-Base interactions energy: -304.534 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.251 local terms energy: -197.669188 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -586.394296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194296 (E_RNA) where: Base-Base interactions energy: -300.144 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.712 local terms energy: -197.337666 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: -88.200 (S_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: 93 Temperature: 0.900000 Total energy: -995.869150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.869150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.469150 (E_RNA) where: Base-Base interactions energy: -628.442 where: short stacking energy: -256.728 Base-Backbone interact. energy: -0.957 local terms energy: -280.069804 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -966.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.668112 (E_RNA) where: Base-Base interactions energy: -595.143 where: short stacking energy: -252.222 Base-Backbone interact. energy: -1.944 local terms energy: -275.581863 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -915.073091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.073091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.273091 (E_RNA) where: Base-Base interactions energy: -569.007 where: short stacking energy: -253.118 Base-Backbone interact. energy: -1.467 local terms energy: -288.799389 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -876.174437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.174437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.774437 (E_RNA) where: Base-Base interactions energy: -521.608 where: short stacking energy: -238.016 Base-Backbone interact. energy: 1.247 local terms energy: -269.413232 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -815.510453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.510453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.510453 (E_RNA) where: Base-Base interactions energy: -473.277 where: short stacking energy: -202.594 Base-Backbone interact. energy: -0.294 local terms energy: -251.938958 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: -90.000 (S_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: 93 Temperature: 1.150000 Total energy: -841.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.481998 (E_RNA) where: Base-Base interactions energy: -513.883 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.076 local terms energy: -233.522597 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -650.830791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.830791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830791 (E_RNA) where: Base-Base interactions energy: -343.504 where: short stacking energy: -159.249 Base-Backbone interact. energy: 1.276 local terms energy: -218.602880 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: -90.000 (S_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: 93 Temperature: 1.250000 Total energy: -599.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.972383 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.626 local terms energy: -189.050322 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -533.533010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333010 (E_RNA) where: Base-Base interactions energy: -274.362 where: short stacking energy: -113.658 Base-Backbone interact. energy: -2.154 local terms energy: -177.816578 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -551.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997292 (E_RNA) where: Base-Base interactions energy: -271.866 where: short stacking energy: -113.121 Base-Backbone interact. energy: -1.566 local terms energy: -186.565405 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: -91.800 (S_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: 94 Temperature: 0.900000 Total energy: -990.109960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.109960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.709960 (E_RNA) where: Base-Base interactions energy: -628.847 where: short stacking energy: -249.295 Base-Backbone interact. energy: -1.655 local terms energy: -273.207422 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -965.898870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.898870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.098870 (E_RNA) where: Base-Base interactions energy: -608.933 where: short stacking energy: -250.309 Base-Backbone interact. energy: -1.366 local terms energy: -263.799903 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -913.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.730959 (E_RNA) where: Base-Base interactions energy: -575.243 where: short stacking energy: -243.260 Base-Backbone interact. energy: -1.872 local terms energy: -278.616380 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -826.942599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.942599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.742599 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -199.382 Base-Backbone interact. energy: -0.822 local terms energy: -240.416831 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -88.200 (S_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: 94 Temperature: 1.100000 Total energy: -823.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.861543 (E_RNA) where: Base-Base interactions energy: -504.457 where: short stacking energy: -198.330 Base-Backbone interact. energy: -1.326 local terms energy: -228.078599 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: -90.000 (S_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: 94 Temperature: 1.150000 Total energy: -776.054205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.054205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.254205 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -200.879 Base-Backbone interact. energy: -0.838 local terms energy: -216.736690 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -603.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506808 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.477 local terms energy: -195.366411 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: -90.000 (S_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: 94 Temperature: 1.250000 Total energy: -589.728138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.728138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928138 (E_RNA) where: Base-Base interactions energy: -309.074 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.008 local terms energy: -189.861997 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -576.719802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119802 (E_RNA) where: Base-Base interactions energy: -300.459 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.785 local terms energy: -190.876715 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -546.087186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487186 (E_RNA) where: Base-Base interactions energy: -282.333 where: short stacking energy: -119.094 Base-Backbone interact. energy: 1.037 local terms energy: -171.191241 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: -93.600 (S_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: 95 Temperature: 0.900000 Total energy: -992.579375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.779375 (E_RNA) where: Base-Base interactions energy: -635.689 where: short stacking energy: -247.150 Base-Backbone interact. energy: -2.311 local terms energy: -271.779332 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: -82.800 (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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -969.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.279879 (E_RNA) where: Base-Base interactions energy: -611.760 where: short stacking energy: -251.059 Base-Backbone interact. energy: -1.412 local terms energy: -263.108079 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -918.452120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.452120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.852120 (E_RNA) where: Base-Base interactions energy: -592.994 where: short stacking energy: -241.483 Base-Backbone interact. energy: -1.809 local terms energy: -266.048584 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -845.352465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.352465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.952465 (E_RNA) where: Base-Base interactions energy: -506.872 where: short stacking energy: -206.847 Base-Backbone interact. energy: 2.767 local terms energy: -254.847628 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -851.124777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.324777 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -215.411 Base-Backbone interact. energy: -0.204 local terms energy: -264.497057 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: -91.800 (S_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: 95 Temperature: 1.150000 Total energy: -753.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.510649 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -188.502 Base-Backbone interact. energy: -1.801 local terms energy: -214.438557 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -93.600 (S_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: -616.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189296 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.507 local terms energy: -206.358658 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -582.123709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.323709 (E_RNA) where: Base-Base interactions energy: -311.194 where: short stacking energy: -139.608 Base-Backbone interact. energy: -1.302 local terms energy: -177.828268 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: -91.800 (S_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: 95 Temperature: 1.300000 Total energy: -580.465588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465588 (E_RNA) where: Base-Base interactions energy: -308.484 where: short stacking energy: -134.345 Base-Backbone interact. energy: 4.261 local terms energy: -186.243226 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -534.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.985369 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.596 local terms energy: -174.565241 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: -91.800 (S_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: 96 Temperature: 0.900000 Total energy: -987.321963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.321963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.721963 (E_RNA) where: Base-Base interactions energy: -614.290 where: short stacking energy: -238.848 Base-Backbone interact. energy: -2.239 local terms energy: -277.193269 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -978.631917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.631917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.231917 (E_RNA) where: Base-Base interactions energy: -632.624 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.350 local terms energy: -259.257459 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -915.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.163013 (E_RNA) where: Base-Base interactions energy: -594.662 where: short stacking energy: -241.935 Base-Backbone interact. energy: 0.166 local terms energy: -263.667075 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -895.081087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.081087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.881087 (E_RNA) where: Base-Base interactions energy: -532.862 where: short stacking energy: -230.344 Base-Backbone interact. energy: -2.407 local terms energy: -271.611781 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: -88.200 (S_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: 96 Temperature: 1.100000 Total energy: -871.337000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.337000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.737000 (E_RNA) where: Base-Base interactions energy: -516.155 where: short stacking energy: -228.955 Base-Backbone interact. energy: -0.918 local terms energy: -260.663823 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: -93.600 (S_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: 96 Temperature: 1.150000 Total energy: -759.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.186179 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.126 local terms energy: -235.759970 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: -91.800 (S_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: -634.577753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.577753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777753 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.281 local terms energy: -199.813888 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -584.056387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256387 (E_RNA) where: Base-Base interactions energy: -297.850 where: short stacking energy: -138.370 Base-Backbone interact. energy: -2.009 local terms energy: -192.398153 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -574.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.420932 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.546 local terms energy: -184.891477 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: -86.400 (S_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: 96 Temperature: 1.350000 Total energy: -580.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756594 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -136.934 Base-Backbone interact. energy: -1.112 local terms energy: -189.201452 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: -91.800 (S_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: 97 Temperature: 0.900000 Total energy: -981.932024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.932024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.132024 (E_RNA) where: Base-Base interactions energy: -618.954 where: short stacking energy: -265.872 Base-Backbone interact. energy: -1.519 local terms energy: -269.658690 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -941.492231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.492231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.692231 (E_RNA) where: Base-Base interactions energy: -621.785 where: short stacking energy: -248.542 Base-Backbone interact. energy: -0.765 local terms energy: -263.142963 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: -55.800 (S_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: 97 Temperature: 1.000000 Total energy: -958.997707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.997707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.597707 (E_RNA) where: Base-Base interactions energy: -612.012 where: short stacking energy: -234.039 Base-Backbone interact. energy: 2.048 local terms energy: -262.634386 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -879.729838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.729838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.529838 (E_RNA) where: Base-Base interactions energy: -537.818 where: short stacking energy: -219.559 Base-Backbone interact. energy: -0.957 local terms energy: -252.754527 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: -88.200 (S_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: 97 Temperature: 1.100000 Total energy: -851.271958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.271958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.471958 (E_RNA) where: Base-Base interactions energy: -502.800 where: short stacking energy: -202.953 Base-Backbone interact. energy: -0.424 local terms energy: -256.248366 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: -91.800 (S_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: 97 Temperature: 1.150000 Total energy: -739.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.068110 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.509 local terms energy: -219.980929 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -636.813502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.813502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813502 (E_RNA) where: Base-Base interactions energy: -339.605 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.438 local terms energy: -206.770564 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -612.460000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860000 (E_RNA) where: Base-Base interactions energy: -316.231 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.763 local terms energy: -201.866181 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: -93.600 (S_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: -571.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.785993 (E_RNA) where: Base-Base interactions energy: -290.125 where: short stacking energy: -137.273 Base-Backbone interact. energy: 0.677 local terms energy: -194.337882 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: -88.200 (S_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: 97 Temperature: 1.350000 Total energy: -548.063080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.263080 (E_RNA) where: Base-Base interactions energy: -278.573 where: short stacking energy: -117.533 Base-Backbone interact. energy: -1.408 local terms energy: -176.281514 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: -91.800 (S_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: 98 Temperature: 0.900000 Total energy: -989.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.688534 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -254.221 Base-Backbone interact. energy: 1.249 local terms energy: -281.876948 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -948.386649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.386649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.786649 (E_RNA) where: Base-Base interactions energy: -623.027 where: short stacking energy: -258.871 Base-Backbone interact. energy: -0.295 local terms energy: -267.464271 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: -57.600 (S_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: 98 Temperature: 1.000000 Total energy: -963.681175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.681175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.281175 (E_RNA) where: Base-Base interactions energy: -607.482 where: short stacking energy: -239.419 Base-Backbone interact. energy: 2.181 local terms energy: -271.980480 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -894.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.639939 (E_RNA) where: Base-Base interactions energy: -551.067 where: short stacking energy: -234.683 Base-Backbone interact. energy: -0.617 local terms energy: -255.956351 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -847.284832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.284832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.484832 (E_RNA) where: Base-Base interactions energy: -504.089 where: short stacking energy: -209.759 Base-Backbone interact. energy: -0.371 local terms energy: -251.025421 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: -91.800 (S_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: 98 Temperature: 1.150000 Total energy: -771.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.163413 (E_RNA) where: Base-Base interactions energy: -446.565 where: short stacking energy: -196.582 Base-Backbone interact. energy: -0.939 local terms energy: -233.659210 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -650.037064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037064 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -151.529 Base-Backbone interact. energy: 1.772 local terms energy: -216.416506 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -577.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178233 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -126.348 Base-Backbone interact. energy: 0.029 local terms energy: -191.351369 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: -91.800 (S_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: 98 Temperature: 1.300000 Total energy: -552.812872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012872 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.383 local terms energy: -167.198919 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: -91.800 (S_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: 98 Temperature: 1.350000 Total energy: -535.112324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.112324 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -125.575 Base-Backbone interact. energy: 1.330 local terms energy: -166.026661 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: -90.000 (S_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: 99 Temperature: 0.900000 Total energy: -1003.103454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.103454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.503454 (E_RNA) where: Base-Base interactions energy: -627.177 where: short stacking energy: -261.912 Base-Backbone interact. energy: -1.052 local terms energy: -281.274971 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -973.183263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.183263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.583263 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -217.842 Base-Backbone interact. energy: -2.297 local terms energy: -253.651028 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -932.255198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.255198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.455198 (E_RNA) where: Base-Base interactions energy: -602.256 where: short stacking energy: -252.187 Base-Backbone interact. energy: -1.623 local terms energy: -272.576046 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. 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: -874.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.362836 (E_RNA) where: Base-Base interactions energy: -527.194 where: short stacking energy: -223.297 Base-Backbone interact. energy: -1.388 local terms energy: -255.781002 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: -90.000 (S_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: 99 Temperature: 1.100000 Total energy: -826.231495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.231495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.631495 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -199.439 Base-Backbone interact. energy: 0.314 local terms energy: -236.276478 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: -93.600 (S_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: 99 Temperature: 1.150000 Total energy: -743.862405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.862405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.262405 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -174.131 Base-Backbone interact. energy: 0.432 local terms energy: -230.252416 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: -93.600 (S_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: 99 Temperature: 1.200000 Total energy: -616.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156023 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -152.822 Base-Backbone interact. energy: -1.400 local terms energy: -192.440235 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -566.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.481195 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -142.862 Base-Backbone interact. energy: -1.280 local terms energy: -194.911147 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: -90.000 (S_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: 99 Temperature: 1.300000 Total energy: -558.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669821 (E_RNA) where: Base-Base interactions energy: -292.587 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.649 local terms energy: -180.433944 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: -84.600 (S_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: 99 Temperature: 1.350000 Total energy: -543.614154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.614154 (E_RNA) where: Base-Base interactions energy: -283.601 where: short stacking energy: -122.944 Base-Backbone interact. energy: -1.807 local terms energy: -168.206311 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: -90.000 (S_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: 100 Temperature: 0.900000 Total energy: -1003.248427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.248427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.848427 (E_RNA) where: Base-Base interactions energy: -644.046 where: short stacking energy: -254.492 Base-Backbone interact. energy: -1.288 local terms energy: -271.513742 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -976.999072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.999072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.199072 (E_RNA) where: Base-Base interactions energy: -609.084 where: short stacking energy: -255.947 Base-Backbone interact. energy: 3.474 local terms energy: -279.589238 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -925.431266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.431266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.831266 (E_RNA) where: Base-Base interactions energy: -610.218 where: short stacking energy: -240.064 Base-Backbone interact. energy: -1.962 local terms energy: -255.651056 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: -57.600 (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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -855.233764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.233764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.233764 (E_RNA) where: Base-Base interactions energy: -521.184 where: short stacking energy: -225.092 Base-Backbone interact. energy: -1.715 local terms energy: -242.334842 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: -90.000 (S_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: 100 Temperature: 1.100000 Total energy: -820.097656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.097656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.297656 (E_RNA) where: Base-Base interactions energy: -490.679 where: short stacking energy: -201.733 Base-Backbone interact. energy: -1.624 local terms energy: -235.994811 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -783.080046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.080046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.280046 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -194.284 Base-Backbone interact. energy: -0.452 local terms energy: -242.724582 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: -91.800 (S_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: 100 Temperature: 1.200000 Total energy: -620.929973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129973 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.775 local terms energy: -207.827211 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -602.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498053 (E_RNA) where: Base-Base interactions energy: -309.277 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.997 local terms energy: -202.223902 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -583.850673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.050673 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -141.214 Base-Backbone interact. energy: 0.061 local terms energy: -193.396305 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: -91.800 (S_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: 100 Temperature: 1.350000 Total energy: -567.280510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480510 (E_RNA) where: Base-Base interactions energy: -289.791 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.729 local terms energy: -184.959720 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: -91.800 (S_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: 101 Temperature: 0.900000 Total energy: -994.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.806489 (E_RNA) where: Base-Base interactions energy: -633.936 where: short stacking energy: -247.240 Base-Backbone interact. energy: 2.899 local terms energy: -278.769641 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -978.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.366676 (E_RNA) where: Base-Base interactions energy: -603.793 where: short stacking energy: -233.546 Base-Backbone interact. energy: -0.947 local terms energy: -283.626813 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -954.411312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.411312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.611312 (E_RNA) where: Base-Base interactions energy: -633.325 where: short stacking energy: -254.661 Base-Backbone interact. energy: -1.767 local terms energy: -263.519406 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -865.976956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.976956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.376956 (E_RNA) where: Base-Base interactions energy: -515.572 where: short stacking energy: -224.522 Base-Backbone interact. energy: 2.248 local terms energy: -259.053250 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -838.614825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.614825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.614825 (E_RNA) where: Base-Base interactions energy: -527.004 where: short stacking energy: -209.395 Base-Backbone interact. energy: -1.165 local terms energy: -220.445861 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -745.482006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.482006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.282006 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -183.292 Base-Backbone interact. energy: 1.758 local terms energy: -218.142180 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -648.861566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261566 (E_RNA) where: Base-Base interactions energy: -333.728 where: short stacking energy: -141.656 Base-Backbone interact. energy: -1.154 local terms energy: -220.379360 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -582.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387988 (E_RNA) where: Base-Base interactions energy: -287.541 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.134 local terms energy: -202.713595 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -598.982149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.582149 (E_RNA) where: Base-Base interactions energy: -307.179 where: short stacking energy: -144.349 Base-Backbone interact. energy: -1.638 local terms energy: -203.764870 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: -86.400 (S_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: 101 Temperature: 1.350000 Total energy: -548.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611104 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.661 local terms energy: -174.798480 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -972.034356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.034356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.034356 (E_RNA) where: Base-Base interactions energy: -597.657 where: short stacking energy: -243.113 Base-Backbone interact. energy: -1.665 local terms energy: -282.712727 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: -90.000 (S_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: 102 Temperature: 0.950000 Total energy: -982.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.131810 (E_RNA) where: Base-Base interactions energy: -622.930 where: short stacking energy: -252.482 Base-Backbone interact. energy: -3.017 local terms energy: -272.185457 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -960.014035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.014035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.414035 (E_RNA) where: Base-Base interactions energy: -626.097 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.957 local terms energy: -275.360608 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -68.112 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -880.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.349388 (E_RNA) where: Base-Base interactions energy: -525.507 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.746 local terms energy: -262.095623 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: -91.800 (S_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: 102 Temperature: 1.100000 Total energy: -847.957557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.957557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.757557 (E_RNA) where: Base-Base interactions energy: -519.734 where: short stacking energy: -212.622 Base-Backbone interact. energy: -0.667 local terms energy: -239.357295 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: -88.200 (S_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: 102 Temperature: 1.150000 Total energy: -787.244775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.444775 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -189.980 Base-Backbone interact. energy: -0.708 local terms energy: -242.689625 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -639.983500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.983500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183500 (E_RNA) where: Base-Base interactions energy: -326.360 where: short stacking energy: -148.608 Base-Backbone interact. energy: -1.064 local terms energy: -220.759591 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -565.450963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250963 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.711 local terms energy: -180.999476 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -590.920358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.720358 (E_RNA) where: Base-Base interactions energy: -298.886 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.414 local terms energy: -203.420484 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: -88.200 (S_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: 102 Temperature: 1.350000 Total energy: -546.158076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158076 (E_RNA) where: Base-Base interactions energy: -280.269 where: short stacking energy: -110.146 Base-Backbone interact. energy: -2.220 local terms energy: -173.669475 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1005.233255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.233255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.633255 (E_RNA) where: Base-Base interactions energy: -633.443 where: short stacking energy: -261.453 Base-Backbone interact. energy: 0.799 local terms energy: -278.988993 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -975.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.865711 (E_RNA) where: Base-Base interactions energy: -619.442 where: short stacking energy: -245.647 Base-Backbone interact. energy: 1.884 local terms energy: -271.307532 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -930.466985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.466985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.866985 (E_RNA) where: Base-Base interactions energy: -602.582 where: short stacking energy: -240.390 Base-Backbone interact. energy: 0.548 local terms energy: -270.833210 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -864.002163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.002163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.202163 (E_RNA) where: Base-Base interactions energy: -523.027 where: short stacking energy: -215.394 Base-Backbone interact. energy: -1.913 local terms energy: -247.261922 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: -91.800 (S_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: 103 Temperature: 1.100000 Total energy: -833.697018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.697018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.697018 (E_RNA) where: Base-Base interactions energy: -495.453 where: short stacking energy: -214.472 Base-Backbone interact. energy: 0.149 local terms energy: -248.393162 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: -90.000 (S_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: 103 Temperature: 1.150000 Total energy: -823.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.049390 (E_RNA) where: Base-Base interactions energy: -509.544 where: short stacking energy: -205.620 Base-Backbone interact. energy: -1.589 local terms energy: -218.915940 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: -93.600 (S_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: 103 Temperature: 1.200000 Total energy: -664.311889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.311889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711889 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -170.470 Base-Backbone interact. energy: -1.437 local terms energy: -204.369022 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -607.289282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689282 (E_RNA) where: Base-Base interactions energy: -316.464 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.842 local terms energy: -196.383325 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -561.329595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.529595 (E_RNA) where: Base-Base interactions energy: -278.242 where: short stacking energy: -102.175 Base-Backbone interact. energy: 1.506 local terms energy: -192.793750 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: -91.800 (S_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: 103 Temperature: 1.350000 Total energy: -552.872082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.872082 (E_RNA) where: Base-Base interactions energy: -268.495 where: short stacking energy: -123.696 Base-Backbone interact. energy: -0.418 local terms energy: -193.959021 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -991.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.861126 (E_RNA) where: Base-Base interactions energy: -621.218 where: short stacking energy: -255.860 Base-Backbone interact. energy: 1.345 local terms energy: -279.988643 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -978.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.495426 (E_RNA) where: Base-Base interactions energy: -624.845 where: short stacking energy: -242.884 Base-Backbone interact. energy: -0.968 local terms energy: -267.682014 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -889.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.483944 (E_RNA) where: Base-Base interactions energy: -521.953 where: short stacking energy: -208.844 Base-Backbone interact. energy: 1.017 local terms energy: -274.547944 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -897.415499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.415499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.415499 (E_RNA) where: Base-Base interactions energy: -585.828 where: short stacking energy: -225.152 Base-Backbone interact. energy: -1.384 local terms energy: -256.203736 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: -54.000 (S_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: 104 Temperature: 1.100000 Total energy: -844.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.928649 (E_RNA) where: Base-Base interactions energy: -506.503 where: short stacking energy: -210.679 Base-Backbone interact. energy: -0.536 local terms energy: -243.889968 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -820.725798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.725798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.925798 (E_RNA) where: Base-Base interactions energy: -491.430 where: short stacking energy: -202.826 Base-Backbone interact. energy: -2.213 local terms energy: -235.283354 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -638.367745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367745 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.656 local terms energy: -201.863513 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: -90.000 (S_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: 104 Temperature: 1.250000 Total energy: -608.916491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116491 (E_RNA) where: Base-Base interactions energy: -344.809 where: short stacking energy: -134.329 Base-Backbone interact. energy: 1.557 local terms energy: -173.864050 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: -91.800 (S_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: 104 Temperature: 1.300000 Total energy: -581.675214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475214 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -123.699 Base-Backbone interact. energy: -1.150 local terms energy: -199.001883 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -557.887778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.087778 (E_RNA) where: Base-Base interactions energy: -290.101 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.219 local terms energy: -175.767957 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -999.304378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.304378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.704378 (E_RNA) where: Base-Base interactions energy: -636.349 where: short stacking energy: -255.211 Base-Backbone interact. energy: -0.191 local terms energy: -269.164231 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -953.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.066725 (E_RNA) where: Base-Base interactions energy: -590.813 where: short stacking energy: -249.266 Base-Backbone interact. energy: -0.378 local terms energy: -275.875346 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -86.400 (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: 105 Temperature: 1.000000 Total energy: -885.960447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.960447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.560447 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -224.961 Base-Backbone interact. energy: -0.786 local terms energy: -268.240246 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -886.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.514436 (E_RNA) where: Base-Base interactions energy: -530.895 where: short stacking energy: -218.098 Base-Backbone interact. energy: -2.698 local terms energy: -262.921430 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -869.697206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.697206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.097206 (E_RNA) where: Base-Base interactions energy: -554.974 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.387 local terms energy: -256.735704 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -800.847841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.847841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.047841 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -194.905 Base-Backbone interact. energy: -0.762 local terms energy: -260.414652 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -645.979507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.979507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979507 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.948 local terms energy: -209.349610 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -588.200156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.200156 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -120.620 Base-Backbone interact. energy: -2.433 local terms energy: -202.466976 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -90.000 (S_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: 105 Temperature: 1.300000 Total energy: -601.387171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787171 (E_RNA) where: Base-Base interactions energy: -326.738 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.895 local terms energy: -180.153957 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -550.712772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.112772 (E_RNA) where: Base-Base interactions energy: -285.882 where: short stacking energy: -118.693 Base-Backbone interact. energy: 1.367 local terms energy: -172.596905 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: -93.600 (S_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: 106 Temperature: 0.900000 Total energy: -988.099989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.099989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.699989 (E_RNA) where: Base-Base interactions energy: -631.344 where: short stacking energy: -245.262 Base-Backbone interact. energy: 4.525 local terms energy: -274.880909 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -966.830560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.830560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.230560 (E_RNA) where: Base-Base interactions energy: -595.433 where: short stacking energy: -257.030 Base-Backbone interact. energy: -3.115 local terms energy: -274.683388 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -897.564841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.564841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.764841 (E_RNA) where: Base-Base interactions energy: -540.748 where: short stacking energy: -220.481 Base-Backbone interact. energy: -0.040 local terms energy: -264.976621 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -881.182060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.182060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.382060 (E_RNA) where: Base-Base interactions energy: -546.759 where: short stacking energy: -217.839 Base-Backbone interact. energy: -0.863 local terms energy: -241.759594 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -848.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.398266 (E_RNA) where: Base-Base interactions energy: -524.346 where: short stacking energy: -231.268 Base-Backbone interact. energy: -0.713 local terms energy: -267.339405 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: -55.800 (S_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: 106 Temperature: 1.150000 Total energy: -788.028096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.028096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.428096 (E_RNA) where: Base-Base interactions energy: -468.162 where: short stacking energy: -193.872 Base-Backbone interact. energy: -1.629 local terms energy: -224.637570 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -670.563099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.563099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963099 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.875 local terms energy: -201.755256 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: -93.600 (S_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: 106 Temperature: 1.250000 Total energy: -607.694354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094354 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -147.047 Base-Backbone interact. energy: -1.270 local terms energy: -190.150335 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: -93.600 (S_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: 106 Temperature: 1.300000 Total energy: -596.449979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449979 (E_RNA) where: Base-Base interactions energy: -313.124 where: short stacking energy: -139.974 Base-Backbone interact. energy: 2.361 local terms energy: -195.686074 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -554.322932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.322932 (E_RNA) where: Base-Base interactions energy: -284.124 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.432 local terms energy: -179.766893 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: -90.000 (S_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: 107 Temperature: 0.900000 Total energy: -972.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.211608 (E_RNA) where: Base-Base interactions energy: -606.772 where: short stacking energy: -254.637 Base-Backbone interact. energy: -0.820 local terms energy: -280.619191 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -966.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.709897 (E_RNA) where: Base-Base interactions energy: -597.397 where: short stacking energy: -257.007 Base-Backbone interact. energy: 1.121 local terms energy: -278.433557 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -892.007473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.207473 (E_RNA) where: Base-Base interactions energy: -522.449 where: short stacking energy: -226.198 Base-Backbone interact. energy: -1.594 local terms energy: -276.164337 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -870.657547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.657547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.857547 (E_RNA) where: Base-Base interactions energy: -513.980 where: short stacking energy: -201.508 Base-Backbone interact. energy: -1.709 local terms energy: -263.168900 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -811.142671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.142671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.142671 (E_RNA) where: Base-Base interactions energy: -528.143 where: short stacking energy: -195.617 Base-Backbone interact. energy: -1.542 local terms energy: -227.457073 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -54.000 (S_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: 107 Temperature: 1.150000 Total energy: -790.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.696605 (E_RNA) where: Base-Base interactions energy: -489.439 where: short stacking energy: -194.329 Base-Backbone interact. energy: 0.616 local terms energy: -211.873708 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -673.242483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.242483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642483 (E_RNA) where: Base-Base interactions energy: -377.718 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.021 local terms energy: -201.903478 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: -93.600 (S_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: 107 Temperature: 1.250000 Total energy: -592.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875956 (E_RNA) where: Base-Base interactions energy: -312.497 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.990 local terms energy: -189.389283 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: -90.000 (S_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: 107 Temperature: 1.300000 Total energy: -630.540364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.540364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740364 (E_RNA) where: Base-Base interactions energy: -349.375 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.620 local terms energy: -189.984817 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -554.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743864 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.068 local terms energy: -174.270737 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: -90.000 (S_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: 108 Temperature: 0.900000 Total energy: -986.549651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.549651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.949651 (E_RNA) where: Base-Base interactions energy: -613.635 where: short stacking energy: -238.984 Base-Backbone interact. energy: 0.475 local terms energy: -279.789676 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -975.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.884131 (E_RNA) where: Base-Base interactions energy: -626.926 where: short stacking energy: -257.639 Base-Backbone interact. energy: 0.150 local terms energy: -262.108172 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -886.530032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.530032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.930032 (E_RNA) where: Base-Base interactions energy: -518.155 where: short stacking energy: -221.007 Base-Backbone interact. energy: -1.622 local terms energy: -273.152922 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: -93.600 (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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -877.563519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.563519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.963519 (E_RNA) where: Base-Base interactions energy: -522.411 where: short stacking energy: -227.376 Base-Backbone interact. energy: 1.121 local terms energy: -262.673528 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -840.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.039669 (E_RNA) where: Base-Base interactions energy: -523.952 where: short stacking energy: -207.629 Base-Backbone interact. energy: -1.773 local terms energy: -257.314104 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: -57.600 (S_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: 108 Temperature: 1.150000 Total energy: -783.500878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.500878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.300878 (E_RNA) where: Base-Base interactions energy: -447.547 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.565 local terms energy: -247.188497 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -615.455142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255142 (E_RNA) where: Base-Base interactions energy: -322.627 where: short stacking energy: -140.380 Base-Backbone interact. energy: -1.623 local terms energy: -203.005612 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -606.365382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.365382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565382 (E_RNA) where: Base-Base interactions energy: -318.884 where: short stacking energy: -143.223 Base-Backbone interact. energy: -2.998 local terms energy: -192.684202 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -563.027564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627564 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -131.966 Base-Backbone interact. energy: -1.832 local terms energy: -182.530357 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: -86.400 (S_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: 108 Temperature: 1.350000 Total energy: -656.921738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.921738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121738 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -147.050 Base-Backbone interact. energy: 1.084 local terms energy: -185.353277 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -91.800 (S_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: 109 Temperature: 0.900000 Total energy: -979.486734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.486734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.886734 (E_RNA) where: Base-Base interactions energy: -611.503 where: short stacking energy: -251.078 Base-Backbone interact. energy: -0.659 local terms energy: -273.724812 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -977.263344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.263344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.863344 (E_RNA) where: Base-Base interactions energy: -609.384 where: short stacking energy: -265.406 Base-Backbone interact. energy: -1.586 local terms energy: -279.893670 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -896.237889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.237889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.037889 (E_RNA) where: Base-Base interactions energy: -555.433 where: short stacking energy: -233.949 Base-Backbone interact. energy: -0.360 local terms energy: -252.244214 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -887.501983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.501983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.901983 (E_RNA) where: Base-Base interactions energy: -575.429 where: short stacking energy: -237.178 Base-Backbone interact. energy: 2.640 local terms energy: -257.113584 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: -57.600 (S_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: 109 Temperature: 1.100000 Total energy: -839.296982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.296982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.496982 (E_RNA) where: Base-Base interactions energy: -496.944 where: short stacking energy: -209.286 Base-Backbone interact. energy: -0.357 local terms energy: -250.196681 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -757.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.735723 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -186.861 Base-Backbone interact. energy: 3.802 local terms energy: -227.858021 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -674.759274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.759274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959274 (E_RNA) where: Base-Base interactions energy: -375.493 where: short stacking energy: -165.259 Base-Backbone interact. energy: 0.108 local terms energy: -207.574319 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -588.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.832487 (E_RNA) where: Base-Base interactions energy: -317.379 where: short stacking energy: -131.482 Base-Backbone interact. energy: 5.989 local terms energy: -185.442868 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: -91.800 (S_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: -584.252840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652840 (E_RNA) where: Base-Base interactions energy: -311.096 where: short stacking energy: -109.148 Base-Backbone interact. energy: 0.295 local terms energy: -188.851886 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: -84.600 (S_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: 109 Temperature: 1.350000 Total energy: -558.970777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970777 (E_RNA) where: Base-Base interactions energy: -303.463 where: short stacking energy: -124.003 Base-Backbone interact. energy: 3.428 local terms energy: -168.935794 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: -90.000 (S_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: 110 Temperature: 0.900000 Total energy: -995.212718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.212718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.412718 (E_RNA) where: Base-Base interactions energy: -636.537 where: short stacking energy: -261.074 Base-Backbone interact. energy: -0.706 local terms energy: -266.169723 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -972.592061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.592061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.192061 (E_RNA) where: Base-Base interactions energy: -610.906 where: short stacking energy: -254.905 Base-Backbone interact. energy: -2.137 local terms energy: -273.149780 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -904.667475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.667475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.067475 (E_RNA) where: Base-Base interactions energy: -579.188 where: short stacking energy: -229.136 Base-Backbone interact. energy: 0.358 local terms energy: -268.237451 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -903.791133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.791133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.991133 (E_RNA) where: Base-Base interactions energy: -544.820 where: short stacking energy: -229.192 Base-Backbone interact. energy: 0.099 local terms energy: -267.270008 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: -91.800 (S_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: 110 Temperature: 1.100000 Total energy: -833.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.120141 (E_RNA) where: Base-Base interactions energy: -490.133 where: short stacking energy: -206.090 Base-Backbone interact. energy: -0.652 local terms energy: -251.335484 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -735.010131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.010131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.210131 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -166.887 Base-Backbone interact. energy: -2.806 local terms energy: -220.769749 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -659.867186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.867186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067186 (E_RNA) where: Base-Base interactions energy: -348.797 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.982 local terms energy: -218.287861 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -585.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706041 (E_RNA) where: Base-Base interactions energy: -306.147 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.443 local terms energy: -187.115663 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: -91.800 (S_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: -599.223817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423817 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -116.544 Base-Backbone interact. energy: -1.639 local terms energy: -190.039300 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: -91.800 (S_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: 110 Temperature: 1.350000 Total energy: -532.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.232329 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -129.713 Base-Backbone interact. energy: -2.249 local terms energy: -140.006715 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: -91.800 (S_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: 111 Temperature: 0.900000 Total energy: -996.318495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.318495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.718495 (E_RNA) where: Base-Base interactions energy: -628.184 where: short stacking energy: -257.859 Base-Backbone interact. energy: -0.197 local terms energy: -274.336878 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -967.025380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.625380 (E_RNA) where: Base-Base interactions energy: -597.852 where: short stacking energy: -257.872 Base-Backbone interact. energy: -1.280 local terms energy: -281.493031 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -904.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.703409 (E_RNA) where: Base-Base interactions energy: -580.520 where: short stacking energy: -237.178 Base-Backbone interact. energy: -1.069 local terms energy: -267.115027 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -854.326699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.326699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.526699 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -222.412 Base-Backbone interact. energy: -0.681 local terms energy: -254.494189 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -842.415907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.415907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.615907 (E_RNA) where: Base-Base interactions energy: -500.563 where: short stacking energy: -220.971 Base-Backbone interact. energy: -0.513 local terms energy: -249.539937 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -737.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.050149 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.564 local terms energy: -216.014318 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -637.584841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.584841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.784841 (E_RNA) where: Base-Base interactions energy: -347.760 where: short stacking energy: -147.898 Base-Backbone interact. energy: 1.263 local terms energy: -199.288272 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: -91.800 (S_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: 111 Temperature: 1.250000 Total energy: -621.634361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.634361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034361 (E_RNA) where: Base-Base interactions energy: -332.886 where: short stacking energy: -144.380 Base-Backbone interact. energy: -1.646 local terms energy: -193.501850 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -586.170443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570443 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -148.960 Base-Backbone interact. energy: 0.853 local terms energy: -184.327742 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: -93.600 (S_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: 111 Temperature: 1.350000 Total energy: -557.502707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.102707 (E_RNA) where: Base-Base interactions energy: -280.287 where: short stacking energy: -119.304 Base-Backbone interact. energy: -1.298 local terms energy: -189.517338 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: -86.400 (S_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: 112 Temperature: 0.900000 Total energy: -986.980252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.980252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.380252 (E_RNA) where: Base-Base interactions energy: -627.583 where: short stacking energy: -256.806 Base-Backbone interact. energy: -1.825 local terms energy: -272.972519 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -974.198858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.198858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.598858 (E_RNA) where: Base-Base interactions energy: -606.234 where: short stacking energy: -253.103 Base-Backbone interact. energy: 1.715 local terms energy: -285.079749 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -913.333125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.333125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.733125 (E_RNA) where: Base-Base interactions energy: -573.963 where: short stacking energy: -248.817 Base-Backbone interact. energy: 0.562 local terms energy: -282.331250 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -880.208412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.208412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.608412 (E_RNA) where: Base-Base interactions energy: -527.285 where: short stacking energy: -224.331 Base-Backbone interact. energy: -1.938 local terms energy: -257.384969 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -867.483135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.483135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.683135 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -227.702 Base-Backbone interact. energy: -1.813 local terms energy: -245.239341 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -756.815299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.815299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.215299 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.297 local terms energy: -246.211386 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -660.280092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280092 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.504 local terms energy: -188.926450 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -605.612914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812914 (E_RNA) where: Base-Base interactions energy: -316.927 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.416 local terms energy: -196.469654 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -593.996081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.196081 (E_RNA) where: Base-Base interactions energy: -320.938 where: short stacking energy: -135.567 Base-Backbone interact. energy: 0.241 local terms energy: -181.499051 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: -91.800 (S_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: 112 Temperature: 1.350000 Total energy: -554.962957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162957 (E_RNA) where: Base-Base interactions energy: -292.712 where: short stacking energy: -115.062 Base-Backbone interact. energy: 0.106 local terms energy: -170.556703 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: -91.800 (S_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: 113 Temperature: 0.900000 Total energy: -981.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.916787 (E_RNA) where: Base-Base interactions energy: -615.341 where: short stacking energy: -249.116 Base-Backbone interact. energy: -1.469 local terms energy: -280.106432 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -954.666618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.866618 (E_RNA) where: Base-Base interactions energy: -577.757 where: short stacking energy: -229.202 Base-Backbone interact. energy: -1.031 local terms energy: -284.078793 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -64.192 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -911.989969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.989969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.389969 (E_RNA) where: Base-Base interactions energy: -574.211 where: short stacking energy: -233.388 Base-Backbone interact. energy: -2.285 local terms energy: -277.894146 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -73.309 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -863.180743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.180743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.380743 (E_RNA) where: Base-Base interactions energy: -525.329 where: short stacking energy: -208.796 Base-Backbone interact. energy: -0.710 local terms energy: -245.342320 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -831.850046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.850046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.850046 (E_RNA) where: Base-Base interactions energy: -505.561 where: short stacking energy: -208.960 Base-Backbone interact. energy: -0.418 local terms energy: -235.870590 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -733.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.861696 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -204.863 Base-Backbone interact. energy: -0.650 local terms energy: -211.774389 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -601.826019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.026019 (E_RNA) where: Base-Base interactions energy: -307.695 where: short stacking energy: -123.646 Base-Backbone interact. energy: -1.916 local terms energy: -200.415577 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -597.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797670 (E_RNA) where: Base-Base interactions energy: -302.962 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.599 local terms energy: -206.236697 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -590.032116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632116 (E_RNA) where: Base-Base interactions energy: -291.594 where: short stacking energy: -139.372 Base-Backbone interact. energy: 0.477 local terms energy: -212.515107 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: -86.400 (S_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: 113 Temperature: 1.350000 Total energy: -563.686586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086586 (E_RNA) where: Base-Base interactions energy: -293.222 where: short stacking energy: -131.368 Base-Backbone interact. energy: -2.057 local terms energy: -174.806937 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: -93.600 (S_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: 114 Temperature: 0.900000 Total energy: -986.011048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.011048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.611048 (E_RNA) where: Base-Base interactions energy: -613.946 where: short stacking energy: -241.148 Base-Backbone interact. energy: -0.059 local terms energy: -285.606175 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -971.631140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.631140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.031140 (E_RNA) where: Base-Base interactions energy: -604.765 where: short stacking energy: -242.813 Base-Backbone interact. energy: 3.659 local terms energy: -276.925375 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -934.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.797144 (E_RNA) where: Base-Base interactions energy: -609.388 where: short stacking energy: -242.095 Base-Backbone interact. energy: -2.406 local terms energy: -265.002925 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -859.317889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.517889 (E_RNA) where: Base-Base interactions energy: -523.339 where: short stacking energy: -211.476 Base-Backbone interact. energy: 2.297 local terms energy: -246.476771 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -881.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.042766 (E_RNA) where: Base-Base interactions energy: -538.939 where: short stacking energy: -240.508 Base-Backbone interact. energy: -1.358 local terms energy: -247.746259 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -729.621457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.821457 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.519 local terms energy: -220.337509 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -596.751044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951044 (E_RNA) where: Base-Base interactions energy: -284.863 where: short stacking energy: -129.981 Base-Backbone interact. energy: 1.173 local terms energy: -221.261006 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -590.613638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613638 (E_RNA) where: Base-Base interactions energy: -304.112 where: short stacking energy: -131.392 Base-Backbone interact. energy: -1.167 local terms energy: -195.335203 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: -90.000 (S_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: 114 Temperature: 1.300000 Total energy: -610.932992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.732992 (E_RNA) where: Base-Base interactions energy: -325.831 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.898 local terms energy: -196.004421 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: -88.200 (S_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: 114 Temperature: 1.350000 Total energy: -569.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.923309 (E_RNA) where: Base-Base interactions energy: -295.717 where: short stacking energy: -111.787 Base-Backbone interact. energy: 0.834 local terms energy: -185.040971 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: -90.000 (S_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: 115 Temperature: 0.900000 Total energy: -986.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.690992 (E_RNA) where: Base-Base interactions energy: -616.670 where: short stacking energy: -238.983 Base-Backbone interact. energy: -0.251 local terms energy: -282.769588 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -972.553948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.553948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.753948 (E_RNA) where: Base-Base interactions energy: -599.845 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.526 local terms energy: -280.382330 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -91.800 (S_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: -935.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.678334 (E_RNA) where: Base-Base interactions energy: -611.347 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.866 local terms energy: -265.464992 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -862.154223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.154223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.154223 (E_RNA) where: Base-Base interactions energy: -510.310 where: short stacking energy: -199.329 Base-Backbone interact. energy: 0.968 local terms energy: -262.812448 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: -90.000 (S_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: 115 Temperature: 1.100000 Total energy: -811.151240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.151240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.151240 (E_RNA) where: Base-Base interactions energy: -459.799 where: short stacking energy: -199.546 Base-Backbone interact. energy: -0.389 local terms energy: -260.963521 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: -90.000 (S_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: 115 Temperature: 1.150000 Total energy: -740.793770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.793770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.993770 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.041 local terms energy: -226.551128 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -644.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133004 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -146.429 Base-Backbone interact. energy: 1.086 local terms energy: -209.010058 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: -91.800 (S_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: 115 Temperature: 1.250000 Total energy: -597.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627359 (E_RNA) where: Base-Base interactions energy: -311.505 where: short stacking energy: -147.598 Base-Backbone interact. energy: 0.426 local terms energy: -192.548926 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -562.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651215 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -140.022 Base-Backbone interact. energy: -2.477 local terms energy: -185.478033 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: -90.000 (S_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: 115 Temperature: 1.350000 Total energy: -553.068817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.068817 (E_RNA) where: Base-Base interactions energy: -282.695 where: short stacking energy: -121.587 Base-Backbone interact. energy: -1.101 local terms energy: -179.272044 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: -90.000 (S_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: 116 Temperature: 0.900000 Total energy: -976.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.176987 (E_RNA) where: Base-Base interactions energy: -610.956 where: short stacking energy: -233.845 Base-Backbone interact. energy: -0.304 local terms energy: -278.917029 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -979.644738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.644738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.844738 (E_RNA) where: Base-Base interactions energy: -602.230 where: short stacking energy: -237.506 Base-Backbone interact. energy: -0.926 local terms energy: -284.688509 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -91.800 (S_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: -906.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.479438 (E_RNA) where: Base-Base interactions energy: -579.737 where: short stacking energy: -239.760 Base-Backbone interact. energy: -0.597 local terms energy: -268.145520 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -857.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.448540 (E_RNA) where: Base-Base interactions energy: -510.028 where: short stacking energy: -224.690 Base-Backbone interact. energy: -0.625 local terms energy: -252.794836 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -93.600 (S_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: 116 Temperature: 1.100000 Total energy: -775.344329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.344329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.544329 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -187.503 Base-Backbone interact. energy: -0.587 local terms energy: -236.331686 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: -91.800 (S_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: 116 Temperature: 1.150000 Total energy: -776.350502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.750502 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.253 local terms energy: -240.696121 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -625.126395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.126395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326395 (E_RNA) where: Base-Base interactions energy: -325.645 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.499 local terms energy: -207.182636 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: -91.800 (S_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: 116 Temperature: 1.250000 Total energy: -603.814504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014504 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.613 local terms energy: -203.279313 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: -91.800 (S_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: 116 Temperature: 1.300000 Total energy: -603.333962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.733962 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -141.396 Base-Backbone interact. energy: -2.052 local terms energy: -196.387144 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -558.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.934181 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -119.184 Base-Backbone interact. energy: -1.585 local terms energy: -192.572355 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: -93.600 (S_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: 117 Temperature: 0.900000 Total energy: -992.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.125559 (E_RNA) where: Base-Base interactions energy: -627.173 where: short stacking energy: -253.660 Base-Backbone interact. energy: -2.410 local terms energy: -276.542032 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -948.378658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.378658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.778658 (E_RNA) where: Base-Base interactions energy: -577.438 where: short stacking energy: -243.358 Base-Backbone interact. energy: -1.437 local terms energy: -275.903495 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: -93.600 (S_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: -900.189746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.189746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.589746 (E_RNA) where: Base-Base interactions energy: -572.716 where: short stacking energy: -242.078 Base-Backbone interact. energy: 1.767 local terms energy: -271.641567 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -873.261005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.261005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.261005 (E_RNA) where: Base-Base interactions energy: -531.019 where: short stacking energy: -201.685 Base-Backbone interact. energy: -1.564 local terms energy: -250.677988 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -767.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.255863 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -192.355 Base-Backbone interact. energy: -0.542 local terms energy: -228.197965 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: -90.000 (S_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: 117 Temperature: 1.150000 Total energy: -769.384431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.384431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.784431 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -184.307 Base-Backbone interact. energy: -0.517 local terms energy: -233.729647 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -674.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251848 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -153.780 Base-Backbone interact. energy: -1.143 local terms energy: -227.313833 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -619.579233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.579233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979233 (E_RNA) where: Base-Base interactions energy: -312.730 where: short stacking energy: -150.746 Base-Backbone interact. energy: -1.440 local terms energy: -211.809181 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -584.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.580190 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -138.285 Base-Backbone interact. energy: 1.931 local terms energy: -194.060678 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -531.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.996647 (E_RNA) where: Base-Base interactions energy: -271.908 where: short stacking energy: -112.960 Base-Backbone interact. energy: 1.844 local terms energy: -176.933301 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: -84.600 (S_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: 118 Temperature: 0.900000 Total energy: -985.672577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.672577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.272577 (E_RNA) where: Base-Base interactions energy: -627.354 where: short stacking energy: -252.563 Base-Backbone interact. energy: 2.603 local terms energy: -274.521113 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -944.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.568579 (E_RNA) where: Base-Base interactions energy: -572.691 where: short stacking energy: -231.347 Base-Backbone interact. energy: 2.254 local terms energy: -284.131643 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: -90.000 (S_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: -936.593819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.593819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.993819 (E_RNA) where: Base-Base interactions energy: -599.768 where: short stacking energy: -249.820 Base-Backbone interact. energy: -1.508 local terms energy: -277.718533 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -885.819982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.819982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.819982 (E_RNA) where: Base-Base interactions energy: -537.791 where: short stacking energy: -210.787 Base-Backbone interact. energy: -0.505 local terms energy: -257.523900 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -814.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.922859 (E_RNA) where: Base-Base interactions energy: -470.256 where: short stacking energy: -196.530 Base-Backbone interact. energy: 3.054 local terms energy: -253.721070 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: -93.600 (S_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: 118 Temperature: 1.150000 Total energy: -771.800431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.800431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.200431 (E_RNA) where: Base-Base interactions energy: -452.623 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.665 local terms energy: -224.912498 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -702.073693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.073693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473693 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -149.758 Base-Backbone interact. energy: 2.180 local terms energy: -224.003525 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: -93.600 (S_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: 118 Temperature: 1.250000 Total energy: -597.895310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295310 (E_RNA) where: Base-Base interactions energy: -302.839 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.475 local terms energy: -200.980937 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -565.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301498 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -138.333 Base-Backbone interact. energy: 1.045 local terms energy: -193.888183 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -559.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430077 (E_RNA) where: Base-Base interactions energy: -278.945 where: short stacking energy: -131.974 Base-Backbone interact. energy: -2.676 local terms energy: -194.809473 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: -82.800 (S_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: 119 Temperature: 0.900000 Total energy: -1004.429947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.429947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.829947 (E_RNA) where: Base-Base interactions energy: -633.885 where: short stacking energy: -247.093 Base-Backbone interact. energy: 1.231 local terms energy: -287.176174 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -941.450065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.450065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.850065 (E_RNA) where: Base-Base interactions energy: -611.876 where: short stacking energy: -231.021 Base-Backbone interact. energy: -1.129 local terms energy: -270.844795 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -954.082171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.082171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.482171 (E_RNA) where: Base-Base interactions energy: -593.720 where: short stacking energy: -234.020 Base-Backbone interact. energy: 0.567 local terms energy: -267.329667 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -891.027968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.027968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.427968 (E_RNA) where: Base-Base interactions energy: -530.245 where: short stacking energy: -228.273 Base-Backbone interact. energy: 0.629 local terms energy: -267.812486 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -93.600 (S_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: 119 Temperature: 1.100000 Total energy: -824.824533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.824533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.224533 (E_RNA) where: Base-Base interactions energy: -484.977 where: short stacking energy: -203.255 Base-Backbone interact. energy: -0.304 local terms energy: -245.943591 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: -93.600 (S_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: 119 Temperature: 1.150000 Total energy: -764.276870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.276870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.276870 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -178.748 Base-Backbone interact. energy: -1.014 local terms energy: -227.059410 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -737.390335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.390335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.590335 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -186.870 Base-Backbone interact. energy: 2.275 local terms energy: -220.199687 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: -91.800 (S_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: 119 Temperature: 1.250000 Total energy: -581.454169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854169 (E_RNA) where: Base-Base interactions energy: -301.878 where: short stacking energy: -136.830 Base-Backbone interact. energy: -1.303 local terms energy: -184.673473 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -584.545133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745133 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -155.743 Base-Backbone interact. energy: 1.244 local terms energy: -182.628173 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -552.121058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121058 (E_RNA) where: Base-Base interactions energy: -277.082 where: short stacking energy: -113.236 Base-Backbone interact. energy: 1.123 local terms energy: -186.162042 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -955.759513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.759513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.159513 (E_RNA) where: Base-Base interactions energy: -619.640 where: short stacking energy: -248.142 Base-Backbone interact. energy: 2.076 local terms energy: -280.595124 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -980.887654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.887654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.687654 (E_RNA) where: Base-Base interactions energy: -620.885 where: short stacking energy: -221.265 Base-Backbone interact. energy: -2.190 local terms energy: -269.612787 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -951.657449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.657449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.057449 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -255.668 Base-Backbone interact. energy: -0.815 local terms energy: -249.540018 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -867.582950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.582950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.982950 (E_RNA) where: Base-Base interactions energy: -522.479 where: short stacking energy: -229.958 Base-Backbone interact. energy: -1.611 local terms energy: -249.893223 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -788.870761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.870761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.270761 (E_RNA) where: Base-Base interactions energy: -465.804 where: short stacking energy: -179.922 Base-Backbone interact. energy: -0.895 local terms energy: -228.572168 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -93.600 (S_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: 120 Temperature: 1.150000 Total energy: -795.310736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.310736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.710736 (E_RNA) where: Base-Base interactions energy: -472.473 where: short stacking energy: -200.434 Base-Backbone interact. energy: -1.646 local terms energy: -227.591673 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -675.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024075 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.608 local terms energy: -180.939558 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: -91.800 (S_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: 120 Temperature: 1.250000 Total energy: -620.955153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.955153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955153 (E_RNA) where: Base-Base interactions energy: -339.715 where: short stacking energy: -156.559 Base-Backbone interact. energy: -1.711 local terms energy: -189.529100 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: -90.000 (S_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: 120 Temperature: 1.300000 Total energy: -573.894780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094780 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.853 local terms energy: -175.946523 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -545.232673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.232673 (E_RNA) where: Base-Base interactions energy: -264.296 where: short stacking energy: -115.490 Base-Backbone interact. energy: -0.517 local terms energy: -190.420413 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -962.338312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.338312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.738312 (E_RNA) where: Base-Base interactions energy: -607.410 where: short stacking energy: -247.737 Base-Backbone interact. energy: -1.234 local terms energy: -296.093941 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -970.024967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.024967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.624967 (E_RNA) where: Base-Base interactions energy: -610.604 where: short stacking energy: -228.204 Base-Backbone interact. energy: 0.872 local terms energy: -273.892513 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -906.498173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.498173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.898173 (E_RNA) where: Base-Base interactions energy: -548.089 where: short stacking energy: -243.106 Base-Backbone interact. energy: -0.859 local terms energy: -263.950681 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -870.734874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.934874 (E_RNA) where: Base-Base interactions energy: -517.402 where: short stacking energy: -222.264 Base-Backbone interact. energy: 0.143 local terms energy: -261.676167 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -815.573101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.573101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.973101 (E_RNA) where: Base-Base interactions energy: -480.068 where: short stacking energy: -205.315 Base-Backbone interact. energy: -1.360 local terms energy: -240.545633 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: -93.600 (S_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: 121 Temperature: 1.150000 Total energy: -785.259823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.259823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059823 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -199.792 Base-Backbone interact. energy: -2.216 local terms energy: -235.674262 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -700.060399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.060399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460399 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -169.958 Base-Backbone interact. energy: 1.642 local terms energy: -202.262272 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: -93.600 (S_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: 121 Temperature: 1.250000 Total energy: -613.389093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789093 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -143.344 Base-Backbone interact. energy: -4.100 local terms energy: -195.100113 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: -93.600 (S_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: 121 Temperature: 1.300000 Total energy: -572.129158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.329158 (E_RNA) where: Base-Base interactions energy: -287.603 where: short stacking energy: -123.286 Base-Backbone interact. energy: 0.061 local terms energy: -192.786711 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -560.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.315420 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -124.201 Base-Backbone interact. energy: -1.493 local terms energy: -192.754736 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -961.925602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.325602 (E_RNA) where: Base-Base interactions energy: -602.302 where: short stacking energy: -228.313 Base-Backbone interact. energy: -0.946 local terms energy: -274.077926 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -938.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.861754 (E_RNA) where: Base-Base interactions energy: -609.928 where: short stacking energy: -249.423 Base-Backbone interact. energy: -0.800 local terms energy: -270.133873 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: -57.600 (S_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: 122 Temperature: 1.000000 Total energy: -896.526559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.926559 (E_RNA) where: Base-Base interactions energy: -547.382 where: short stacking energy: -230.895 Base-Backbone interact. energy: -0.363 local terms energy: -255.181467 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -858.911178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.911178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.111178 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -226.180 Base-Backbone interact. energy: -0.567 local terms energy: -259.257542 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: -91.800 (S_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: 122 Temperature: 1.100000 Total energy: -819.434614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.434614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.234614 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -208.983 Base-Backbone interact. energy: -2.165 local terms energy: -237.998699 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -88.200 (S_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: 122 Temperature: 1.150000 Total energy: -754.376101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.376101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.776101 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -189.022 Base-Backbone interact. energy: -1.033 local terms energy: -213.992887 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -738.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.674091 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -178.441 Base-Backbone interact. energy: -0.166 local terms energy: -227.091864 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -93.600 (S_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: 122 Temperature: 1.250000 Total energy: -605.813547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213547 (E_RNA) where: Base-Base interactions energy: -309.532 where: short stacking energy: -131.680 Base-Backbone interact. energy: -4.154 local terms energy: -198.527711 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -578.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.769744 (E_RNA) where: Base-Base interactions energy: -303.716 where: short stacking energy: -142.846 Base-Backbone interact. energy: 0.831 local terms energy: -181.884829 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -545.630195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.830195 (E_RNA) where: Base-Base interactions energy: -275.745 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.259 local terms energy: -177.826002 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -977.062926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.062926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.662926 (E_RNA) where: Base-Base interactions energy: -623.484 where: short stacking energy: -244.560 Base-Backbone interact. energy: -0.371 local terms energy: -266.807686 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: -86.400 (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: 123 Temperature: 0.950000 Total energy: -924.745823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.745823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.145823 (E_RNA) where: Base-Base interactions energy: -584.613 where: short stacking energy: -247.025 Base-Backbone interact. energy: -1.985 local terms energy: -280.547997 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -907.660936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.660936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.060936 (E_RNA) where: Base-Base interactions energy: -554.915 where: short stacking energy: -244.614 Base-Backbone interact. energy: -0.566 local terms energy: -258.579776 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -873.825815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.825815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.825815 (E_RNA) where: Base-Base interactions energy: -512.763 where: short stacking energy: -227.096 Base-Backbone interact. energy: -1.256 local terms energy: -269.807166 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -90.000 (S_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: 123 Temperature: 1.100000 Total energy: -833.356527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.356527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.156527 (E_RNA) where: Base-Base interactions energy: -515.409 where: short stacking energy: -205.454 Base-Backbone interact. energy: 0.068 local terms energy: -229.815987 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -88.200 (S_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: 123 Temperature: 1.150000 Total energy: -783.800951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.800951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.000951 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -194.998 Base-Backbone interact. energy: 1.301 local terms energy: -226.527888 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -720.604847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.604847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.404847 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -172.780 Base-Backbone interact. energy: 0.411 local terms energy: -240.604485 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -621.990580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.990580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.190580 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.941 local terms energy: -205.191006 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: -91.800 (S_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: 123 Temperature: 1.300000 Total energy: -584.798803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.998803 (E_RNA) where: Base-Base interactions energy: -305.026 where: short stacking energy: -116.889 Base-Backbone interact. energy: -2.980 local terms energy: -184.993138 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -559.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.771842 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -139.648 Base-Backbone interact. energy: 0.656 local terms energy: -174.488114 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -989.800638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.800638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.400638 (E_RNA) where: Base-Base interactions energy: -632.461 where: short stacking energy: -231.907 Base-Backbone interact. energy: 1.675 local terms energy: -272.615047 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: -86.400 (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: 124 Temperature: 0.950000 Total energy: -926.430186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.430186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.830186 (E_RNA) where: Base-Base interactions energy: -580.746 where: short stacking energy: -250.098 Base-Backbone interact. energy: -1.911 local terms energy: -286.173322 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: -57.600 (S_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: 124 Temperature: 1.000000 Total energy: -896.292974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.292974 (E_RNA) where: Base-Base interactions energy: -544.713 where: short stacking energy: -231.945 Base-Backbone interact. energy: -1.168 local terms energy: -260.412040 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -71.266 Dist. restrs. and SS energy: -90.000 (S_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: 124 Temperature: 1.050000 Total energy: -830.753212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.753212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.153212 (E_RNA) where: Base-Base interactions energy: -481.124 where: short stacking energy: -208.808 Base-Backbone interact. energy: 2.179 local terms energy: -258.208206 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: -93.600 (S_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: 124 Temperature: 1.100000 Total energy: -834.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.525145 (E_RNA) where: Base-Base interactions energy: -489.032 where: short stacking energy: -222.278 Base-Backbone interact. energy: 3.269 local terms energy: -258.762198 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: -90.000 (S_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: 124 Temperature: 1.150000 Total energy: -750.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.129413 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -161.931 Base-Backbone interact. energy: -1.944 local terms energy: -224.644722 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -687.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512767 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.576 local terms energy: -213.234435 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -633.831776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.831776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231776 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.953 local terms energy: -191.574605 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -584.302159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502159 (E_RNA) where: Base-Base interactions energy: -303.647 where: short stacking energy: -141.526 Base-Backbone interact. energy: 0.223 local terms energy: -189.078742 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: -91.800 (S_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: 124 Temperature: 1.350000 Total energy: -575.024509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224509 (E_RNA) where: Base-Base interactions energy: -284.623 where: short stacking energy: -114.446 Base-Backbone interact. energy: 1.555 local terms energy: -200.156340 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1001.543024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.543024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.143024 (E_RNA) where: Base-Base interactions energy: -629.265 where: short stacking energy: -250.088 Base-Backbone interact. energy: 0.607 local terms energy: -286.485089 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: -86.400 (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: 125 Temperature: 0.950000 Total energy: -954.824543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.824543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.224543 (E_RNA) where: Base-Base interactions energy: -612.255 where: short stacking energy: -258.984 Base-Backbone interact. energy: -0.656 local terms energy: -284.313570 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: -57.600 (S_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: 125 Temperature: 1.000000 Total energy: -936.254621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.254621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.654621 (E_RNA) where: Base-Base interactions energy: -569.295 where: short stacking energy: -239.902 Base-Backbone interact. energy: -1.544 local terms energy: -271.815747 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: -93.600 (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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -881.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.361340 (E_RNA) where: Base-Base interactions energy: -537.457 where: short stacking energy: -229.159 Base-Backbone interact. energy: -0.836 local terms energy: -250.068939 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: -93.600 (S_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: 125 Temperature: 1.100000 Total energy: -811.959929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.959929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.159929 (E_RNA) where: Base-Base interactions energy: -480.020 where: short stacking energy: -212.730 Base-Backbone interact. energy: 0.829 local terms energy: -240.968894 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: -91.800 (S_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: 125 Temperature: 1.150000 Total energy: -749.062681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.062681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.862681 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -186.324 Base-Backbone interact. energy: -1.177 local terms energy: -220.379208 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -692.091823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.091823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491823 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.854 local terms energy: -202.698703 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -605.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072373 (E_RNA) where: Base-Base interactions energy: -315.970 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.577 local terms energy: -195.525633 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -561.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.547755 (E_RNA) where: Base-Base interactions energy: -284.937 where: short stacking energy: -126.985 Base-Backbone interact. energy: 0.273 local terms energy: -191.883989 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: -84.600 (S_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: 125 Temperature: 1.350000 Total energy: -551.977834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.777834 (E_RNA) where: Base-Base interactions energy: -277.968 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.549 local terms energy: -185.260966 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: -88.200 (S_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: 126 Temperature: 0.900000 Total energy: -996.364583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.364583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.964583 (E_RNA) where: Base-Base interactions energy: -616.223 where: short stacking energy: -251.449 Base-Backbone interact. energy: -1.121 local terms energy: -292.620379 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -86.400 (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: 126 Temperature: 0.950000 Total energy: -930.908123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.908123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.308123 (E_RNA) where: Base-Base interactions energy: -590.214 where: short stacking energy: -256.028 Base-Backbone interact. energy: 0.007 local terms energy: -283.101131 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -57.600 (S_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: 126 Temperature: 1.000000 Total energy: -913.437557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.437557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.637557 (E_RNA) where: Base-Base interactions energy: -550.388 where: short stacking energy: -244.490 Base-Backbone interact. energy: -2.842 local terms energy: -268.408328 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -835.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.587861 (E_RNA) where: Base-Base interactions energy: -486.516 where: short stacking energy: -206.223 Base-Backbone interact. energy: 0.626 local terms energy: -255.698219 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: -93.600 (S_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: 126 Temperature: 1.100000 Total energy: -818.966395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.966395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.166395 (E_RNA) where: Base-Base interactions energy: -504.174 where: short stacking energy: -202.479 Base-Backbone interact. energy: 3.804 local terms energy: -226.796464 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: -91.800 (S_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: 126 Temperature: 1.150000 Total energy: -727.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.808883 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -161.895 Base-Backbone interact. energy: -1.875 local terms energy: -215.716664 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -620.402226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.402226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602226 (E_RNA) where: Base-Base interactions energy: -311.615 where: short stacking energy: -165.080 Base-Backbone interact. energy: 0.553 local terms energy: -217.540121 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -646.938828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.938828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338828 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -149.353 Base-Backbone interact. energy: 1.285 local terms energy: -198.590592 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -578.903151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103151 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -140.584 Base-Backbone interact. energy: -1.661 local terms energy: -183.398529 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: -91.800 (S_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: 126 Temperature: 1.350000 Total energy: -550.584970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.384970 (E_RNA) where: Base-Base interactions energy: -283.746 where: short stacking energy: -115.289 Base-Backbone interact. energy: -1.655 local terms energy: -176.984150 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: -88.200 (S_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: 127 Temperature: 0.900000 Total energy: -1008.034377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.034377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.634377 (E_RNA) where: Base-Base interactions energy: -659.914 where: short stacking energy: -248.055 Base-Backbone interact. energy: -1.834 local terms energy: -259.886943 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: -86.400 (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: 127 Temperature: 0.950000 Total energy: -923.667780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.667780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.067780 (E_RNA) where: Base-Base interactions energy: -596.633 where: short stacking energy: -243.097 Base-Backbone interact. energy: -0.734 local terms energy: -268.701128 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: -57.600 (S_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: 127 Temperature: 1.000000 Total energy: -906.316020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.316020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.716020 (E_RNA) where: Base-Base interactions energy: -534.178 where: short stacking energy: -222.988 Base-Backbone interact. energy: 0.829 local terms energy: -279.366184 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -856.290775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.290775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.490775 (E_RNA) where: Base-Base interactions energy: -531.751 where: short stacking energy: -226.076 Base-Backbone interact. energy: -1.142 local terms energy: -231.597229 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: -91.800 (S_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: 127 Temperature: 1.100000 Total energy: -843.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.121963 (E_RNA) where: Base-Base interactions energy: -490.945 where: short stacking energy: -202.267 Base-Backbone interact. energy: 2.492 local terms energy: -261.669037 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -93.600 (S_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: 127 Temperature: 1.150000 Total energy: -762.094280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.094280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.294280 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.985 local terms energy: -217.526647 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -635.043576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.043576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043576 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.466 local terms energy: -209.828183 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -619.259428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.659428 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -157.010 Base-Backbone interact. energy: 0.858 local terms energy: -184.008699 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -552.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.024930 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -125.079 Base-Backbone interact. energy: -1.883 local terms energy: -190.228634 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: -88.200 (S_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: 127 Temperature: 1.350000 Total energy: -547.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.881582 (E_RNA) where: Base-Base interactions energy: -282.980 where: short stacking energy: -118.730 Base-Backbone interact. energy: 0.527 local terms energy: -171.428211 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -992.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.602247 (E_RNA) where: Base-Base interactions energy: -631.244 where: short stacking energy: -234.495 Base-Backbone interact. energy: -3.095 local terms energy: -277.263487 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -81.000 (S_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: 128 Temperature: 0.950000 Total energy: -915.739333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.739333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.939333 (E_RNA) where: Base-Base interactions energy: -595.164 where: short stacking energy: -221.367 Base-Backbone interact. energy: -0.891 local terms energy: -263.883785 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -910.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.609997 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -228.111 Base-Backbone interact. energy: 1.797 local terms energy: -269.212840 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -856.346337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.346337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.746337 (E_RNA) where: Base-Base interactions energy: -518.901 where: short stacking energy: -199.440 Base-Backbone interact. energy: -1.306 local terms energy: -242.539996 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: -93.600 (S_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: 128 Temperature: 1.100000 Total energy: -884.090956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.090956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.490956 (E_RNA) where: Base-Base interactions energy: -538.481 where: short stacking energy: -228.384 Base-Backbone interact. energy: -0.136 local terms energy: -251.873828 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: -93.600 (S_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: 128 Temperature: 1.150000 Total energy: -759.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.325713 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.577 local terms energy: -233.509411 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -614.937458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737458 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -152.874 Base-Backbone interact. energy: -2.660 local terms energy: -209.962131 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -614.293566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.293566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.693566 (E_RNA) where: Base-Base interactions energy: -330.802 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.841 local terms energy: -189.050853 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -575.292981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.492981 (E_RNA) where: Base-Base interactions energy: -293.531 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.125 local terms energy: -189.836787 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: -91.800 (S_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: 128 Temperature: 1.350000 Total energy: -536.724585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524585 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.894 local terms energy: -183.000910 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1012.535382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.535382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.135382 (E_RNA) where: Base-Base interactions energy: -670.029 where: short stacking energy: -252.674 Base-Backbone interact. energy: -1.255 local terms energy: -254.851028 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: -86.400 (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: 129 Temperature: 0.950000 Total energy: -945.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.998653 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -256.118 Base-Backbone interact. energy: -1.355 local terms energy: -287.721725 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: -57.600 (S_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: 129 Temperature: 1.000000 Total energy: -929.137764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.137764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.537764 (E_RNA) where: Base-Base interactions energy: -562.201 where: short stacking energy: -237.323 Base-Backbone interact. energy: 0.342 local terms energy: -273.678448 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -851.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.478757 (E_RNA) where: Base-Base interactions energy: -513.029 where: short stacking energy: -203.849 Base-Backbone interact. energy: -0.741 local terms energy: -243.708884 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -93.600 (S_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: 129 Temperature: 1.100000 Total energy: -859.322003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.322003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.722003 (E_RNA) where: Base-Base interactions energy: -510.779 where: short stacking energy: -228.355 Base-Backbone interact. energy: 0.432 local terms energy: -255.374710 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -93.600 (S_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: 129 Temperature: 1.150000 Total energy: -740.309042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.309042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.509042 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.148 local terms energy: -215.832395 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -610.570296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.770296 (E_RNA) where: Base-Base interactions energy: -301.596 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.602 local terms energy: -216.572080 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -614.219310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.219310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219310 (E_RNA) where: Base-Base interactions energy: -330.005 where: short stacking energy: -145.869 Base-Backbone interact. energy: 1.768 local terms energy: -195.983037 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -579.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267787 (E_RNA) where: Base-Base interactions energy: -304.267 where: short stacking energy: -150.325 Base-Backbone interact. energy: 5.945 local terms energy: -190.945714 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: -90.000 (S_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: 129 Temperature: 1.350000 Total energy: -536.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367825 (E_RNA) where: Base-Base interactions energy: -271.399 where: short stacking energy: -124.297 Base-Backbone interact. energy: 0.820 local terms energy: -179.789142 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1012.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.358263 (E_RNA) where: Base-Base interactions energy: -645.361 where: short stacking energy: -241.482 Base-Backbone interact. energy: -1.657 local terms energy: -279.339961 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: -86.400 (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: 130 Temperature: 0.950000 Total energy: -935.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.750317 (E_RNA) where: Base-Base interactions energy: -594.701 where: short stacking energy: -261.166 Base-Backbone interact. energy: -0.549 local terms energy: -282.500509 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: -57.600 (S_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: 130 Temperature: 1.000000 Total energy: -936.530928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.530928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.330928 (E_RNA) where: Base-Base interactions energy: -566.978 where: short stacking energy: -252.138 Base-Backbone interact. energy: 5.020 local terms energy: -286.372317 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -878.279341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.279341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.679341 (E_RNA) where: Base-Base interactions energy: -545.666 where: short stacking energy: -218.899 Base-Backbone interact. energy: -1.081 local terms energy: -237.932526 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -93.600 (S_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: 130 Temperature: 1.100000 Total energy: -847.958087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.958087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.358087 (E_RNA) where: Base-Base interactions energy: -517.694 where: short stacking energy: -223.404 Base-Backbone interact. energy: -0.950 local terms energy: -244.714554 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: -84.600 (S_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: 130 Temperature: 1.150000 Total energy: -780.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.639455 (E_RNA) where: Base-Base interactions energy: -457.797 where: short stacking energy: -195.330 Base-Backbone interact. energy: -1.815 local terms energy: -227.028405 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -627.206992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.206992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406992 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -141.880 Base-Backbone interact. energy: 0.606 local terms energy: -184.437476 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: -91.800 (S_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: 130 Temperature: 1.250000 Total energy: -582.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507275 (E_RNA) where: Base-Base interactions energy: -288.704 where: short stacking energy: -126.472 Base-Backbone interact. energy: 2.270 local terms energy: -206.072757 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -580.053390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453390 (E_RNA) where: Base-Base interactions energy: -306.531 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.997 local terms energy: -178.925060 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: -93.600 (S_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: 130 Temperature: 1.350000 Total energy: -528.617460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017460 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -120.607 Base-Backbone interact. energy: 0.724 local terms energy: -184.932835 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -988.308342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.308342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.908342 (E_RNA) where: Base-Base interactions energy: -632.167 where: short stacking energy: -246.018 Base-Backbone interact. energy: -1.386 local terms energy: -268.355731 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -962.717470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.717470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.117470 (E_RNA) where: Base-Base interactions energy: -589.379 where: short stacking energy: -249.999 Base-Backbone interact. energy: -0.676 local terms energy: -279.062655 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: -93.600 (S_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: 131 Temperature: 1.000000 Total energy: -923.321715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.321715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.721715 (E_RNA) where: Base-Base interactions energy: -588.326 where: short stacking energy: -263.258 Base-Backbone interact. energy: -1.086 local terms energy: -276.310065 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -864.242030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.242030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.442030 (E_RNA) where: Base-Base interactions energy: -531.063 where: short stacking energy: -205.584 Base-Backbone interact. energy: -0.079 local terms energy: -241.299553 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -91.800 (S_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: 131 Temperature: 1.100000 Total energy: -808.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.076667 (E_RNA) where: Base-Base interactions energy: -472.606 where: short stacking energy: -204.790 Base-Backbone interact. energy: -0.442 local terms energy: -242.029118 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: -93.600 (S_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: 131 Temperature: 1.150000 Total energy: -764.799649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.799649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.999649 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -184.202 Base-Backbone interact. energy: 0.344 local terms energy: -233.786274 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -617.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.619619 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -147.857 Base-Backbone interact. energy: -1.613 local terms energy: -195.007404 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -651.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773496 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -139.635 Base-Backbone interact. energy: 3.441 local terms energy: -212.468455 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: -90.000 (S_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: 131 Temperature: 1.300000 Total energy: -583.730309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.930309 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.867 local terms energy: -173.066331 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: -91.800 (S_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: 131 Temperature: 1.350000 Total energy: -471.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.827579 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -90.958 Base-Backbone interact. energy: 0.232 local terms energy: -175.310746 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -989.155771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.155771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.755771 (E_RNA) where: Base-Base interactions energy: -638.183 where: short stacking energy: -233.986 Base-Backbone interact. energy: -2.613 local terms energy: -261.959772 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -935.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.495735 (E_RNA) where: Base-Base interactions energy: -575.954 where: short stacking energy: -247.161 Base-Backbone interact. energy: -0.425 local terms energy: -265.117113 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: -93.600 (S_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: 132 Temperature: 1.000000 Total energy: -893.927328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.927328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.327328 (E_RNA) where: Base-Base interactions energy: -563.380 where: short stacking energy: -256.971 Base-Backbone interact. energy: -0.772 local terms energy: -272.175223 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -861.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.323895 (E_RNA) where: Base-Base interactions energy: -527.071 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.134 local terms energy: -242.118336 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: -91.800 (S_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: 132 Temperature: 1.100000 Total energy: -770.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.564014 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -188.736 Base-Backbone interact. energy: -0.356 local terms energy: -234.438143 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: -93.600 (S_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: 132 Temperature: 1.150000 Total energy: -783.017734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.017734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.417734 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -181.843 Base-Backbone interact. energy: 0.198 local terms energy: -236.837592 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -672.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064645 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -169.170 Base-Backbone interact. energy: -1.247 local terms energy: -202.887575 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -612.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680545 (E_RNA) where: Base-Base interactions energy: -337.612 where: short stacking energy: -143.836 Base-Backbone interact. energy: -1.789 local terms energy: -185.280095 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -583.646723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.046723 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.127 local terms energy: -183.238253 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: -93.600 (S_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: 132 Temperature: 1.350000 Total energy: -472.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458994 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.499 local terms energy: -170.764703 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -982.482948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.482948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.082948 (E_RNA) where: Base-Base interactions energy: -625.270 where: short stacking energy: -244.447 Base-Backbone interact. energy: -0.298 local terms energy: -270.514319 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: -86.400 (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: 133 Temperature: 0.950000 Total energy: -908.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.867901 (E_RNA) where: Base-Base interactions energy: -572.590 where: short stacking energy: -238.307 Base-Backbone interact. energy: -0.130 local terms energy: -278.147724 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: -57.600 (S_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: 133 Temperature: 1.000000 Total energy: -935.688241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.688241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.688241 (E_RNA) where: Base-Base interactions energy: -567.354 where: short stacking energy: -239.325 Base-Backbone interact. energy: -0.579 local terms energy: -277.755352 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -874.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.743081 (E_RNA) where: Base-Base interactions energy: -527.790 where: short stacking energy: -225.108 Base-Backbone interact. energy: 0.025 local terms energy: -252.978347 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: -93.600 (S_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: 133 Temperature: 1.100000 Total energy: -771.667682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.667682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.867682 (E_RNA) where: Base-Base interactions energy: -464.033 where: short stacking energy: -196.285 Base-Backbone interact. energy: -0.018 local terms energy: -215.817305 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -91.800 (S_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: 133 Temperature: 1.150000 Total energy: -780.904244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.904244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.304244 (E_RNA) where: Base-Base interactions energy: -462.408 where: short stacking energy: -196.494 Base-Backbone interact. energy: 0.349 local terms energy: -225.244281 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -668.428492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.428492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628492 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.136 local terms energy: -210.875091 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -642.511759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.511759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911759 (E_RNA) where: Base-Base interactions energy: -329.529 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.841 local terms energy: -218.542478 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: -93.600 (S_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: 133 Temperature: 1.300000 Total energy: -611.420536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420536 (E_RNA) where: Base-Base interactions energy: -323.067 where: short stacking energy: -146.699 Base-Backbone interact. energy: -1.005 local terms energy: -197.348449 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: -90.000 (S_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: 133 Temperature: 1.350000 Total energy: -507.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.153270 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -123.846 Base-Backbone interact. energy: 4.901 local terms energy: -170.446677 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -996.137947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.137947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.737947 (E_RNA) where: Base-Base interactions energy: -607.463 where: short stacking energy: -263.233 Base-Backbone interact. energy: -2.169 local terms energy: -300.106241 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: -86.400 (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: 134 Temperature: 0.950000 Total energy: -896.081385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.481385 (E_RNA) where: Base-Base interactions energy: -566.452 where: short stacking energy: -235.730 Base-Backbone interact. energy: 0.394 local terms energy: -272.423770 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: -57.600 (S_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: 134 Temperature: 1.000000 Total energy: -927.731135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.731135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.131135 (E_RNA) where: Base-Base interactions energy: -568.980 where: short stacking energy: -248.309 Base-Backbone interact. energy: -2.598 local terms energy: -262.552899 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -68.158 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -868.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.033825 (E_RNA) where: Base-Base interactions energy: -539.049 where: short stacking energy: -223.063 Base-Backbone interact. energy: 0.335 local terms energy: -236.320383 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: -93.600 (S_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: 134 Temperature: 1.100000 Total energy: -849.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.655671 (E_RNA) where: Base-Base interactions energy: -492.646 where: short stacking energy: -215.613 Base-Backbone interact. energy: -0.519 local terms energy: -262.490714 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -767.108303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.508303 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -182.358 Base-Backbone interact. energy: 0.604 local terms energy: -233.020001 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -671.230451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.230451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430451 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.403 local terms energy: -213.951515 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -604.723878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.723878 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.207 local terms energy: -206.101539 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: -90.000 (S_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: 134 Temperature: 1.300000 Total energy: -518.012531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.012531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.212531 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -126.353 Base-Backbone interact. energy: 3.285 local terms energy: -190.027496 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: -73.800 (S_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: 134 Temperature: 1.350000 Total energy: -552.540330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740330 (E_RNA) where: Base-Base interactions energy: -286.612 where: short stacking energy: -135.240 Base-Backbone interact. energy: -2.242 local terms energy: -171.886102 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1005.643988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.643988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.243988 (E_RNA) where: Base-Base interactions energy: -639.709 where: short stacking energy: -253.944 Base-Backbone interact. energy: 0.488 local terms energy: -280.023178 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -970.727440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.727440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.927440 (E_RNA) where: Base-Base interactions energy: -592.050 where: short stacking energy: -248.316 Base-Backbone interact. energy: 1.728 local terms energy: -288.605802 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: -91.800 (S_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: 135 Temperature: 1.000000 Total energy: -877.188271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.188271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.588271 (E_RNA) where: Base-Base interactions energy: -551.445 where: short stacking energy: -243.577 Base-Backbone interact. energy: 0.559 local terms energy: -268.702309 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -860.859508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.859508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.259508 (E_RNA) where: Base-Base interactions energy: -515.957 where: short stacking energy: -224.876 Base-Backbone interact. energy: -2.345 local terms energy: -248.957956 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: -93.600 (S_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: 135 Temperature: 1.100000 Total energy: -802.226759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.226759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.626759 (E_RNA) where: Base-Base interactions energy: -464.622 where: short stacking energy: -201.994 Base-Backbone interact. energy: -1.505 local terms energy: -242.499141 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -726.654923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.654923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.254923 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -171.654 Base-Backbone interact. energy: -1.548 local terms energy: -199.050543 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -681.661446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.661446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061446 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -165.988 Base-Backbone interact. energy: 2.550 local terms energy: -212.536988 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -604.039400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039400 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -135.951 Base-Backbone interact. energy: -1.662 local terms energy: -204.881513 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: -90.000 (S_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: 135 Temperature: 1.300000 Total energy: -524.911711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.911711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711711 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -126.939 Base-Backbone interact. energy: 2.035 local terms energy: -189.029661 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: -70.200 (S_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: 135 Temperature: 1.350000 Total energy: -541.161348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161348 (E_RNA) where: Base-Base interactions energy: -272.284 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.560 local terms energy: -178.317725 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1006.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.695230 (E_RNA) where: Base-Base interactions energy: -616.337 where: short stacking energy: -258.005 Base-Backbone interact. energy: -0.934 local terms energy: -295.423866 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -985.403191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.403191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.003191 (E_RNA) where: Base-Base interactions energy: -625.685 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.239 local terms energy: -273.079559 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -881.285385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.285385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.085385 (E_RNA) where: Base-Base interactions energy: -560.993 where: short stacking energy: -255.997 Base-Backbone interact. energy: -0.284 local terms energy: -267.808680 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: -52.200 (S_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: 136 Temperature: 1.050000 Total energy: -837.581493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.581493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381493 (E_RNA) where: Base-Base interactions energy: -521.378 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.405 local terms energy: -227.598176 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -88.200 (S_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: 136 Temperature: 1.100000 Total energy: -799.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.071601 (E_RNA) where: Base-Base interactions energy: -475.880 where: short stacking energy: -183.861 Base-Backbone interact. energy: -0.345 local terms energy: -229.846849 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -93.600 (S_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: 136 Temperature: 1.150000 Total energy: -772.343237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.343237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.743237 (E_RNA) where: Base-Base interactions energy: -461.247 where: short stacking energy: -191.223 Base-Backbone interact. energy: -1.257 local terms energy: -216.239420 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -674.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900793 (E_RNA) where: Base-Base interactions energy: -373.609 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.777 local terms energy: -210.514002 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -606.212956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412956 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -155.139 Base-Backbone interact. energy: 1.584 local terms energy: -199.777079 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: -91.800 (S_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: 136 Temperature: 1.300000 Total energy: -577.462501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.862501 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -125.866 Base-Backbone interact. energy: 2.403 local terms energy: -172.489862 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: -93.600 (S_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: 136 Temperature: 1.350000 Total energy: -490.211802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211802 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -125.892 Base-Backbone interact. energy: 3.827 local terms energy: -165.259824 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -984.308941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.308941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.508941 (E_RNA) where: Base-Base interactions energy: -618.490 where: short stacking energy: -240.517 Base-Backbone interact. energy: 0.003 local terms energy: -274.022685 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -970.299380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.299380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.899380 (E_RNA) where: Base-Base interactions energy: -626.031 where: short stacking energy: -227.585 Base-Backbone interact. energy: 0.351 local terms energy: -258.219102 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -886.773717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.773717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.173717 (E_RNA) where: Base-Base interactions energy: -574.212 where: short stacking energy: -227.833 Base-Backbone interact. energy: -1.503 local terms energy: -253.459253 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -831.103583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.103583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.303583 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -202.553 Base-Backbone interact. energy: -0.843 local terms energy: -246.904315 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: -91.800 (S_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: 137 Temperature: 1.100000 Total energy: -803.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410590 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -193.530 Base-Backbone interact. energy: -1.184 local terms energy: -235.471272 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: -93.600 (S_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: 137 Temperature: 1.150000 Total energy: -762.239623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.239623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.439623 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -180.403 Base-Backbone interact. energy: -0.840 local terms energy: -225.121967 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -674.200393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.200393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400393 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.394 local terms energy: -192.567542 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: -91.800 (S_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: -584.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822228 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -141.460 Base-Backbone interact. energy: 1.605 local terms energy: -189.312096 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -577.436310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.836310 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -129.585 Base-Backbone interact. energy: 3.338 local terms energy: -194.242698 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: -84.600 (S_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: 137 Temperature: 1.350000 Total energy: -494.103675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.503675 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -111.020 Base-Backbone interact. energy: -0.557 local terms energy: -191.727940 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: -75.600 (S_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: 138 Temperature: 0.900000 Total energy: -989.836392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.836392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.436392 (E_RNA) where: Base-Base interactions energy: -628.442 where: short stacking energy: -237.271 Base-Backbone interact. energy: 1.845 local terms energy: -276.839187 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -989.104529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.504529 (E_RNA) where: Base-Base interactions energy: -615.578 where: short stacking energy: -247.233 Base-Backbone interact. energy: -0.318 local terms energy: -279.608425 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -848.113473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.113473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.313473 (E_RNA) where: Base-Base interactions energy: -505.106 where: short stacking energy: -219.809 Base-Backbone interact. energy: -0.589 local terms energy: -250.618070 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: -91.800 (S_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: 138 Temperature: 1.050000 Total energy: -844.845153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.845153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.245153 (E_RNA) where: Base-Base interactions energy: -519.064 where: short stacking energy: -233.697 Base-Backbone interact. energy: -0.087 local terms energy: -268.094078 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: -57.600 (S_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: 138 Temperature: 1.100000 Total energy: -789.523104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.523104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.723104 (E_RNA) where: Base-Base interactions energy: -455.943 where: short stacking energy: -200.216 Base-Backbone interact. energy: -1.324 local terms energy: -240.455521 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: -91.800 (S_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: 138 Temperature: 1.150000 Total energy: -734.450692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.450692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.650692 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -183.408 Base-Backbone interact. energy: 0.063 local terms energy: -222.162368 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -686.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363859 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -177.788 Base-Backbone interact. energy: 0.801 local terms energy: -207.362710 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: -90.000 (S_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: 138 Temperature: 1.250000 Total energy: -637.315474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.315474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515474 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.331 local terms energy: -208.378008 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: -91.800 (S_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: 138 Temperature: 1.300000 Total energy: -527.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.956594 (E_RNA) where: Base-Base interactions energy: -279.179 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.178 local terms energy: -172.600128 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: -75.600 (S_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: 138 Temperature: 1.350000 Total energy: -568.595329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995329 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -111.639 Base-Backbone interact. energy: 0.304 local terms energy: -185.922331 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: -93.600 (S_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: 139 Temperature: 0.900000 Total energy: -1002.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.641296 (E_RNA) where: Base-Base interactions energy: -637.079 where: short stacking energy: -251.439 Base-Backbone interact. energy: 0.482 local terms energy: -279.043624 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -989.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.196237 (E_RNA) where: Base-Base interactions energy: -612.818 where: short stacking energy: -256.232 Base-Backbone interact. energy: -0.302 local terms energy: -285.076410 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -891.802083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.802083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.202083 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -233.207 Base-Backbone interact. energy: 0.468 local terms energy: -240.994310 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -862.973224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.973224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.373224 (E_RNA) where: Base-Base interactions energy: -542.335 where: short stacking energy: -238.834 Base-Backbone interact. energy: 0.502 local terms energy: -263.539928 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -57.600 (S_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: 139 Temperature: 1.100000 Total energy: -798.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715805 (E_RNA) where: Base-Base interactions energy: -466.304 where: short stacking energy: -202.920 Base-Backbone interact. energy: -1.780 local terms energy: -238.632094 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: -91.800 (S_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: 139 Temperature: 1.150000 Total energy: -729.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.300541 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.872 local terms energy: -219.872934 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -674.510391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.510391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510391 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -163.919 Base-Backbone interact. energy: 1.218 local terms energy: -203.112741 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: -90.000 (S_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: 139 Temperature: 1.250000 Total energy: -659.010662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.010662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010662 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -163.642 Base-Backbone interact. energy: 1.664 local terms energy: -201.444795 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: -90.000 (S_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: 139 Temperature: 1.300000 Total energy: -488.823609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.823609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023609 (E_RNA) where: Base-Base interactions energy: -256.013 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.333 local terms energy: -167.677103 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: -64.800 (S_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: 139 Temperature: 1.350000 Total energy: -570.029139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.429139 (E_RNA) where: Base-Base interactions energy: -294.134 where: short stacking energy: -137.967 Base-Backbone interact. energy: 2.608 local terms energy: -184.903058 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -994.780571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.780571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.980571 (E_RNA) where: Base-Base interactions energy: -620.794 where: short stacking energy: -259.466 Base-Backbone interact. energy: -0.443 local terms energy: -281.743972 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -993.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.969253 (E_RNA) where: Base-Base interactions energy: -628.025 where: short stacking energy: -247.072 Base-Backbone interact. energy: -0.359 local terms energy: -282.584468 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -82.800 (S_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: 140 Temperature: 1.000000 Total energy: -891.295889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.295889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.695889 (E_RNA) where: Base-Base interactions energy: -553.750 where: short stacking energy: -236.181 Base-Backbone interact. energy: 1.161 local terms energy: -281.106652 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -879.487839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.487839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.487839 (E_RNA) where: Base-Base interactions energy: -529.693 where: short stacking energy: -233.323 Base-Backbone interact. energy: -0.510 local terms energy: -259.284381 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: -90.000 (S_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: 140 Temperature: 1.100000 Total energy: -794.668961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.868961 (E_RNA) where: Base-Base interactions energy: -454.846 where: short stacking energy: -203.222 Base-Backbone interact. energy: -1.424 local terms energy: -246.598703 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: -91.800 (S_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: 140 Temperature: 1.150000 Total energy: -722.386592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.386592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.386592 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -182.192 Base-Backbone interact. energy: -1.215 local terms energy: -210.709762 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -702.178322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.178322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.178322 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -187.620 Base-Backbone interact. energy: -1.307 local terms energy: -205.914409 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -670.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193933 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -159.317 Base-Backbone interact. energy: 1.642 local terms energy: -210.232399 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: -90.000 (S_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: 140 Temperature: 1.300000 Total energy: -599.637905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837905 (E_RNA) where: Base-Base interactions energy: -321.222 where: short stacking energy: -142.099 Base-Backbone interact. energy: -2.026 local terms energy: -193.590061 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: -82.800 (S_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: 140 Temperature: 1.350000 Total energy: -554.583267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.983267 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -127.912 Base-Backbone interact. energy: -1.122 local terms energy: -183.853263 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -985.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.871474 (E_RNA) where: Base-Base interactions energy: -611.679 where: short stacking energy: -246.591 Base-Backbone interact. energy: -0.773 local terms energy: -279.418897 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -983.266220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.266220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.866220 (E_RNA) where: Base-Base interactions energy: -624.483 where: short stacking energy: -248.177 Base-Backbone interact. energy: -1.263 local terms energy: -271.119778 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -875.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.897754 (E_RNA) where: Base-Base interactions energy: -561.611 where: short stacking energy: -223.803 Base-Backbone interact. energy: -1.556 local terms energy: -258.730004 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: -54.000 (S_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: 141 Temperature: 1.050000 Total energy: -872.677171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.677171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.077171 (E_RNA) where: Base-Base interactions energy: -538.967 where: short stacking energy: -212.158 Base-Backbone interact. energy: -2.137 local terms energy: -237.972739 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: -93.600 (S_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: 141 Temperature: 1.100000 Total energy: -800.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.056352 (E_RNA) where: Base-Base interactions energy: -487.001 where: short stacking energy: -192.434 Base-Backbone interact. energy: -2.480 local terms energy: -217.575367 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -702.880265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.880265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.680265 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -186.727 Base-Backbone interact. energy: 1.905 local terms energy: -226.048118 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -730.184202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.184202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.184202 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -159.739 Base-Backbone interact. energy: 1.542 local terms energy: -227.055097 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -672.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.709147 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -146.047 Base-Backbone interact. energy: 0.157 local terms energy: -196.212366 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: -93.600 (S_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: 141 Temperature: 1.300000 Total energy: -572.300616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100616 (E_RNA) where: Base-Base interactions energy: -297.288 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.816 local terms energy: -185.996718 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: -88.200 (S_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: 141 Temperature: 1.350000 Total energy: -528.744493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.144493 (E_RNA) where: Base-Base interactions energy: -266.588 where: short stacking energy: -106.611 Base-Backbone interact. energy: 0.047 local terms energy: -168.603582 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: -93.600 (S_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: 142 Temperature: 0.900000 Total energy: -993.544826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.544826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.144826 (E_RNA) where: Base-Base interactions energy: -625.965 where: short stacking energy: -245.805 Base-Backbone interact. energy: -0.756 local terms energy: -280.423997 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -69.709 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -981.298731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.298731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.698731 (E_RNA) where: Base-Base interactions energy: -607.385 where: short stacking energy: -245.300 Base-Backbone interact. energy: -0.899 local terms energy: -279.414560 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -897.263467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.263467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.663467 (E_RNA) where: Base-Base interactions energy: -543.355 where: short stacking energy: -217.466 Base-Backbone interact. energy: -0.416 local terms energy: -259.892733 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -851.728989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.728989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.928989 (E_RNA) where: Base-Base interactions energy: -538.144 where: short stacking energy: -233.159 Base-Backbone interact. energy: 1.293 local terms energy: -259.077958 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: -55.800 (S_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: 142 Temperature: 1.100000 Total energy: -818.201710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.601710 (E_RNA) where: Base-Base interactions energy: -490.521 where: short stacking energy: -221.752 Base-Backbone interact. energy: -2.107 local terms energy: -231.973331 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -682.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225433 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -161.004 Base-Backbone interact. energy: -1.219 local terms energy: -211.286216 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: -93.600 (S_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: 142 Temperature: 1.200000 Total energy: -747.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.113624 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -185.261 Base-Backbone interact. energy: 1.043 local terms energy: -223.261513 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -618.532015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.532015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.732015 (E_RNA) where: Base-Base interactions energy: -328.993 where: short stacking energy: -155.976 Base-Backbone interact. energy: -1.293 local terms energy: -196.445599 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: -91.800 (S_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: 142 Temperature: 1.300000 Total energy: -576.123900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123900 (E_RNA) where: Base-Base interactions energy: -292.233 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.154 local terms energy: -193.737368 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: -90.000 (S_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: 142 Temperature: 1.350000 Total energy: -543.651775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651775 (E_RNA) where: Base-Base interactions energy: -243.653 where: short stacking energy: -96.222 Base-Backbone interact. energy: 2.326 local terms energy: -212.324352 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: -90.000 (S_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: 143 Temperature: 0.900000 Total energy: -999.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.139768 (E_RNA) where: Base-Base interactions energy: -635.728 where: short stacking energy: -239.546 Base-Backbone interact. energy: -2.836 local terms energy: -274.576326 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -974.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.941631 (E_RNA) where: Base-Base interactions energy: -605.790 where: short stacking energy: -255.391 Base-Backbone interact. energy: -1.019 local terms energy: -276.132325 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -863.028799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.028799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.428799 (E_RNA) where: Base-Base interactions energy: -529.104 where: short stacking energy: -219.936 Base-Backbone interact. energy: -1.110 local terms energy: -239.214703 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -856.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.987773 (E_RNA) where: Base-Base interactions energy: -516.990 where: short stacking energy: -221.904 Base-Backbone interact. energy: 0.121 local terms energy: -246.118685 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: -93.600 (S_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: 143 Temperature: 1.100000 Total energy: -828.565636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.565636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.965636 (E_RNA) where: Base-Base interactions energy: -513.171 where: short stacking energy: -235.277 Base-Backbone interact. energy: -0.280 local terms energy: -257.515284 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: -57.600 (S_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: 143 Temperature: 1.150000 Total energy: -739.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863315 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -185.189 Base-Backbone interact. energy: -1.544 local terms energy: -215.310058 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -673.018532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.018532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418532 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.956 local terms energy: -222.033559 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -93.600 (S_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: 143 Temperature: 1.250000 Total energy: -599.925825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.325825 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -145.453 Base-Backbone interact. energy: -1.336 local terms energy: -181.295190 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -606.433921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633921 (E_RNA) where: Base-Base interactions energy: -324.152 where: short stacking energy: -148.539 Base-Backbone interact. energy: 1.995 local terms energy: -192.477254 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: -91.800 (S_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: 143 Temperature: 1.350000 Total energy: -549.262424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262424 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.370 local terms energy: -160.899355 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: -90.000 (S_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: 144 Temperature: 0.900000 Total energy: -1005.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.053561 (E_RNA) where: Base-Base interactions energy: -608.205 where: short stacking energy: -266.305 Base-Backbone interact. energy: -1.743 local terms energy: -302.105061 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -974.597718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.597718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.197718 (E_RNA) where: Base-Base interactions energy: -614.981 where: short stacking energy: -251.579 Base-Backbone interact. energy: -0.158 local terms energy: -273.059210 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -878.927314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.327314 (E_RNA) where: Base-Base interactions energy: -524.007 where: short stacking energy: -214.200 Base-Backbone interact. energy: -1.577 local terms energy: -259.743164 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -855.902870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.902870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.102870 (E_RNA) where: Base-Base interactions energy: -502.755 where: short stacking energy: -213.528 Base-Backbone interact. energy: 0.458 local terms energy: -261.806514 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -91.800 (S_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: 144 Temperature: 1.100000 Total energy: -846.289231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.289231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.689231 (E_RNA) where: Base-Base interactions energy: -543.083 where: short stacking energy: -232.990 Base-Backbone interact. energy: -1.744 local terms energy: -243.862082 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: -57.600 (S_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: 144 Temperature: 1.150000 Total energy: -753.528067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.928067 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -206.962 Base-Backbone interact. energy: 1.023 local terms energy: -215.206314 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -637.759549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.759549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559549 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -180.954 Base-Backbone interact. energy: 0.500 local terms energy: -204.390254 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -577.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412715 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -141.543 Base-Backbone interact. energy: 0.825 local terms energy: -178.618100 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: -90.000 (S_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: 144 Temperature: 1.300000 Total energy: -598.744515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944515 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.428 local terms energy: -185.291990 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -565.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155844 (E_RNA) where: Base-Base interactions energy: -315.314 where: short stacking energy: -121.825 Base-Backbone interact. energy: -2.007 local terms energy: -157.835186 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: -90.000 (S_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: 145 Temperature: 0.900000 Total energy: -996.740385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.940385 (E_RNA) where: Base-Base interactions energy: -606.182 where: short stacking energy: -261.112 Base-Backbone interact. energy: -1.045 local terms energy: -297.714150 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -986.286837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.286837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.886837 (E_RNA) where: Base-Base interactions energy: -641.413 where: short stacking energy: -258.101 Base-Backbone interact. energy: -0.713 local terms energy: -257.760284 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -893.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.248025 (E_RNA) where: Base-Base interactions energy: -547.807 where: short stacking energy: -225.601 Base-Backbone interact. energy: 3.482 local terms energy: -255.923536 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -854.011480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.011480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.211480 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -212.425 Base-Backbone interact. energy: -2.078 local terms energy: -242.124411 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: -91.800 (S_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: 145 Temperature: 1.100000 Total energy: -833.863111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.863111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.263111 (E_RNA) where: Base-Base interactions energy: -509.512 where: short stacking energy: -217.559 Base-Backbone interact. energy: -0.538 local terms energy: -266.214054 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: -57.600 (S_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: -763.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.763870 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -187.908 Base-Backbone interact. energy: -1.272 local terms energy: -249.074374 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -635.755294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.755294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155294 (E_RNA) where: Base-Base interactions energy: -338.596 where: short stacking energy: -161.080 Base-Backbone interact. energy: -1.699 local terms energy: -201.859545 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -606.688438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088438 (E_RNA) where: Base-Base interactions energy: -323.298 where: short stacking energy: -161.862 Base-Backbone interact. energy: 0.390 local terms energy: -190.180209 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: -93.600 (S_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: 145 Temperature: 1.300000 Total energy: -572.272924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.472924 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.612 local terms energy: -176.125526 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -560.920689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.720689 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -122.082 Base-Backbone interact. energy: 0.380 local terms energy: -186.536950 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: -88.200 (S_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: 146 Temperature: 0.900000 Total energy: -1023.531499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.531499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.131499 (E_RNA) where: Base-Base interactions energy: -651.851 where: short stacking energy: -256.790 Base-Backbone interact. energy: -1.406 local terms energy: -283.874917 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -966.080378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.080378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.480378 (E_RNA) where: Base-Base interactions energy: -589.973 where: short stacking energy: -254.754 Base-Backbone interact. energy: -2.788 local terms energy: -279.719022 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -917.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.259297 (E_RNA) where: Base-Base interactions energy: -553.499 where: short stacking energy: -244.749 Base-Backbone interact. energy: 0.373 local terms energy: -271.133538 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -838.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.021548 (E_RNA) where: Base-Base interactions energy: -491.328 where: short stacking energy: -214.157 Base-Backbone interact. energy: -1.268 local terms energy: -252.425506 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: -93.600 (S_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: 146 Temperature: 1.100000 Total energy: -843.483788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.483788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.883788 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -219.469 Base-Backbone interact. energy: -1.172 local terms energy: -271.057299 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: -57.600 (S_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: 146 Temperature: 1.150000 Total energy: -751.743379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.743379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.143379 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.549 local terms energy: -234.843293 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -619.467585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.667585 (E_RNA) where: Base-Base interactions energy: -329.319 where: short stacking energy: -139.966 Base-Backbone interact. energy: 0.845 local terms energy: -199.193073 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: -91.800 (S_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: 146 Temperature: 1.250000 Total energy: -596.889287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889287 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -158.349 Base-Backbone interact. energy: 0.624 local terms energy: -185.840418 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -557.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538454 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.571 local terms energy: -182.365856 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: -88.200 (S_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: 146 Temperature: 1.350000 Total energy: -555.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.902285 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.772 local terms energy: -166.879869 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: -93.600 (S_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: 147 Temperature: 0.900000 Total energy: -1005.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.681558 (E_RNA) where: Base-Base interactions energy: -633.655 where: short stacking energy: -240.911 Base-Backbone interact. energy: -1.104 local terms energy: -285.922724 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -961.249485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.249485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.649485 (E_RNA) where: Base-Base interactions energy: -580.636 where: short stacking energy: -241.468 Base-Backbone interact. energy: -1.396 local terms energy: -285.616867 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -903.713203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.713203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.913203 (E_RNA) where: Base-Base interactions energy: -548.797 where: short stacking energy: -230.139 Base-Backbone interact. energy: -1.671 local terms energy: -261.444508 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -91.800 (S_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: 147 Temperature: 1.050000 Total energy: -844.384198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.384198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.584198 (E_RNA) where: Base-Base interactions energy: -531.611 where: short stacking energy: -228.838 Base-Backbone interact. energy: -0.751 local terms energy: -256.222038 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -816.615926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.615926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.815926 (E_RNA) where: Base-Base interactions energy: -478.735 where: short stacking energy: -211.148 Base-Backbone interact. energy: 0.521 local terms energy: -246.602113 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -91.800 (S_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: 147 Temperature: 1.150000 Total energy: -727.040077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.040077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.440077 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -166.431 Base-Backbone interact. energy: -2.841 local terms energy: -220.050373 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -627.404447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.404447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804447 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.263 local terms energy: -220.388684 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -591.986771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.986771 (E_RNA) where: Base-Base interactions energy: -293.510 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.445 local terms energy: -208.031796 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: -90.000 (S_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: 147 Temperature: 1.300000 Total energy: -623.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552914 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -152.759 Base-Backbone interact. energy: 3.910 local terms energy: -188.417209 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: -86.400 (S_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: 147 Temperature: 1.350000 Total energy: -570.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.795714 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -143.156 Base-Backbone interact. energy: 1.290 local terms energy: -177.079423 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: -90.000 (S_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: 148 Temperature: 0.900000 Total energy: -985.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.292164 (E_RNA) where: Base-Base interactions energy: -610.763 where: short stacking energy: -257.902 Base-Backbone interact. energy: -1.396 local terms energy: -281.133419 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -986.522220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.522220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.722220 (E_RNA) where: Base-Base interactions energy: -631.328 where: short stacking energy: -253.384 Base-Backbone interact. energy: 0.987 local terms energy: -273.381042 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. 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: -898.413073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.413073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.813073 (E_RNA) where: Base-Base interactions energy: -535.683 where: short stacking energy: -217.521 Base-Backbone interact. energy: -1.142 local terms energy: -267.987850 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -886.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.963290 (E_RNA) where: Base-Base interactions energy: -557.188 where: short stacking energy: -230.225 Base-Backbone interact. energy: 0.156 local terms energy: -273.931600 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -55.800 (S_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: 148 Temperature: 1.100000 Total energy: -854.358775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.358775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.758775 (E_RNA) where: Base-Base interactions energy: -523.064 where: short stacking energy: -198.961 Base-Backbone interact. energy: 2.233 local terms energy: -239.927990 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: -93.600 (S_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: 148 Temperature: 1.150000 Total energy: -717.023690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.223690 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -185.949 Base-Backbone interact. energy: -1.100 local terms energy: -208.595727 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -622.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055073 (E_RNA) where: Base-Base interactions energy: -313.054 where: short stacking energy: -153.907 Base-Backbone interact. energy: -2.873 local terms energy: -215.128215 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: -91.800 (S_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: 148 Temperature: 1.250000 Total energy: -622.450931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.450931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850931 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.048 local terms energy: -189.667870 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: -93.600 (S_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: 148 Temperature: 1.300000 Total energy: -596.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893243 (E_RNA) where: Base-Base interactions energy: -337.529 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.005 local terms energy: -167.358958 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: -91.800 (S_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: 148 Temperature: 1.350000 Total energy: -582.867812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267812 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.916 local terms energy: -167.844706 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: -93.600 (S_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: 149 Temperature: 0.900000 Total energy: -982.685161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.685161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.885161 (E_RNA) where: Base-Base interactions energy: -606.130 where: short stacking energy: -255.059 Base-Backbone interact. energy: 0.358 local terms energy: -285.114041 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -991.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.332171 (E_RNA) where: Base-Base interactions energy: -647.270 where: short stacking energy: -250.341 Base-Backbone interact. energy: 0.051 local terms energy: -260.113783 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -902.552961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.552961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.752961 (E_RNA) where: Base-Base interactions energy: -547.874 where: short stacking energy: -241.221 Base-Backbone interact. energy: -1.390 local terms energy: -261.488360 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: -91.800 (S_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: 149 Temperature: 1.050000 Total energy: -872.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.561337 (E_RNA) where: Base-Base interactions energy: -553.803 where: short stacking energy: -228.481 Base-Backbone interact. energy: -0.798 local terms energy: -259.960552 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: -57.600 (S_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: 149 Temperature: 1.100000 Total energy: -874.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793164 (E_RNA) where: Base-Base interactions energy: -534.459 where: short stacking energy: -229.214 Base-Backbone interact. energy: -0.578 local terms energy: -247.756238 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -619.807364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.807364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007364 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -163.522 Base-Backbone interact. energy: 0.113 local terms energy: -201.008298 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: -91.800 (S_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: 149 Temperature: 1.200000 Total energy: -678.036622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.036622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836622 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -172.530 Base-Backbone interact. energy: 0.315 local terms energy: -212.532570 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -634.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580343 (E_RNA) where: Base-Base interactions energy: -350.021 where: short stacking energy: -152.492 Base-Backbone interact. energy: 3.505 local terms energy: -200.064623 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -576.475081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475081 (E_RNA) where: Base-Base interactions energy: -290.091 where: short stacking energy: -131.185 Base-Backbone interact. energy: 1.355 local terms energy: -197.738468 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: -90.000 (S_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: 149 Temperature: 1.350000 Total energy: -543.845296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045296 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -122.098 Base-Backbone interact. energy: 0.481 local terms energy: -161.900052 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: -91.800 (S_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: 150 Temperature: 0.900000 Total energy: -995.954873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.954873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.354873 (E_RNA) where: Base-Base interactions energy: -621.739 where: short stacking energy: -276.613 Base-Backbone interact. energy: -0.148 local terms energy: -280.467700 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -993.171860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.171860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.771860 (E_RNA) where: Base-Base interactions energy: -638.506 where: short stacking energy: -242.125 Base-Backbone interact. energy: 7.469 local terms energy: -275.734804 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -909.232827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.232827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.632827 (E_RNA) where: Base-Base interactions energy: -563.532 where: short stacking energy: -219.959 Base-Backbone interact. energy: -0.722 local terms energy: -251.379166 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -872.200736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.200736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.200736 (E_RNA) where: Base-Base interactions energy: -554.093 where: short stacking energy: -245.820 Base-Backbone interact. energy: -0.222 local terms energy: -263.885501 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -853.257777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.257777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.457777 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -216.147 Base-Backbone interact. energy: -1.107 local terms energy: -245.365152 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -624.632605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.632605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032605 (E_RNA) where: Base-Base interactions energy: -328.848 where: short stacking energy: -166.735 Base-Backbone interact. energy: 2.085 local terms energy: -204.270269 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: -93.600 (S_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: 150 Temperature: 1.200000 Total energy: -695.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031665 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.319 local terms energy: -224.206641 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -650.558720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.758720 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -156.503 Base-Backbone interact. energy: 2.531 local terms energy: -188.834570 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: -91.800 (S_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: 150 Temperature: 1.300000 Total energy: -551.094533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.094533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.094533 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -111.285 Base-Backbone interact. energy: 2.272 local terms energy: -201.360634 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: -90.000 (S_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: -549.821684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221684 (E_RNA) where: Base-Base interactions energy: -287.203 where: short stacking energy: -124.216 Base-Backbone interact. energy: 1.343 local terms energy: -170.362154 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: -93.600 (S_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: 151 Temperature: 0.900000 Total energy: -981.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.748705 (E_RNA) where: Base-Base interactions energy: -607.137 where: short stacking energy: -245.233 Base-Backbone interact. energy: -0.488 local terms energy: -280.123279 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -999.761953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.761953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.161953 (E_RNA) where: Base-Base interactions energy: -658.753 where: short stacking energy: -243.749 Base-Backbone interact. energy: 5.316 local terms energy: -261.725702 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -900.686160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.686160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.886160 (E_RNA) where: Base-Base interactions energy: -571.572 where: short stacking energy: -236.144 Base-Backbone interact. energy: -1.502 local terms energy: -235.811368 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -91.800 (S_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: 151 Temperature: 1.050000 Total energy: -875.008799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.008799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.408799 (E_RNA) where: Base-Base interactions energy: -536.319 where: short stacking energy: -236.970 Base-Backbone interact. energy: 0.583 local terms energy: -281.672729 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: -57.600 (S_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: 151 Temperature: 1.100000 Total energy: -810.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.731933 (E_RNA) where: Base-Base interactions energy: -494.303 where: short stacking energy: -192.717 Base-Backbone interact. energy: 2.954 local terms energy: -229.382303 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -90.000 (S_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: 151 Temperature: 1.150000 Total energy: -719.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.870262 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -194.118 Base-Backbone interact. energy: -1.287 local terms energy: -222.486741 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -610.505566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305566 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -144.217 Base-Backbone interact. energy: -1.868 local terms energy: -219.005777 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -623.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367614 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -147.036 Base-Backbone interact. energy: -2.776 local terms energy: -209.463074 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: -91.800 (S_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: 151 Temperature: 1.300000 Total energy: -566.930048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.130048 (E_RNA) where: Base-Base interactions energy: -307.731 where: short stacking energy: -130.747 Base-Backbone interact. energy: 0.718 local terms energy: -168.116197 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: -91.800 (S_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: -552.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786751 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -123.072 Base-Backbone interact. energy: -1.407 local terms energy: -165.047450 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1011.986180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.986180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.386180 (E_RNA) where: Base-Base interactions energy: -633.388 where: short stacking energy: -263.571 Base-Backbone interact. energy: 0.601 local terms energy: -285.598779 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -963.884928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.884928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.884928 (E_RNA) where: Base-Base interactions energy: -612.905 where: short stacking energy: -230.320 Base-Backbone interact. energy: -1.289 local terms energy: -268.690866 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -897.526381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.526381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.926381 (E_RNA) where: Base-Base interactions energy: -542.548 where: short stacking energy: -220.442 Base-Backbone interact. energy: -0.664 local terms energy: -260.714563 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -839.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.729967 (E_RNA) where: Base-Base interactions energy: -522.215 where: short stacking energy: -226.512 Base-Backbone interact. energy: -1.853 local terms energy: -261.662296 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: -54.000 (S_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: 152 Temperature: 1.100000 Total energy: -830.295367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.295367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.695367 (E_RNA) where: Base-Base interactions energy: -498.389 where: short stacking energy: -191.828 Base-Backbone interact. energy: -1.724 local terms energy: -236.582550 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: -93.600 (S_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: -730.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.991153 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -190.163 Base-Backbone interact. energy: -1.427 local terms energy: -232.709901 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -632.553635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.553635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153635 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.900 local terms energy: -204.013945 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: -86.400 (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: 152 Temperature: 1.250000 Total energy: -612.252418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852418 (E_RNA) where: Base-Base interactions energy: -319.501 where: short stacking energy: -166.190 Base-Backbone interact. energy: -1.216 local terms energy: -205.136007 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: -86.400 (S_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: 152 Temperature: 1.300000 Total energy: -603.457651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657651 (E_RNA) where: Base-Base interactions energy: -306.425 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.777 local terms energy: -206.009249 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: -91.800 (S_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: 152 Temperature: 1.350000 Total energy: -554.532768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.532768 (E_RNA) where: Base-Base interactions energy: -300.608 where: short stacking energy: -116.148 Base-Backbone interact. energy: -2.721 local terms energy: -161.203463 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1002.267734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.267734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.667734 (E_RNA) where: Base-Base interactions energy: -608.642 where: short stacking energy: -246.870 Base-Backbone interact. energy: -1.563 local terms energy: -298.463302 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -79.315 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -984.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.467216 (E_RNA) where: Base-Base interactions energy: -630.915 where: short stacking energy: -244.954 Base-Backbone interact. energy: -1.484 local terms energy: -266.068409 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -894.099517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.099517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.499517 (E_RNA) where: Base-Base interactions energy: -548.871 where: short stacking energy: -231.070 Base-Backbone interact. energy: 2.346 local terms energy: -253.974025 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -852.820916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.020916 (E_RNA) where: Base-Base interactions energy: -525.544 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.613 local terms energy: -234.864153 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: -91.800 (S_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: 153 Temperature: 1.100000 Total energy: -847.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.153809 (E_RNA) where: Base-Base interactions energy: -530.018 where: short stacking energy: -234.677 Base-Backbone interact. energy: -2.459 local terms energy: -259.677077 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -55.800 (S_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: -737.412378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.412378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.412378 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -187.614 Base-Backbone interact. energy: -0.638 local terms energy: -232.520740 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -642.576255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.576255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776255 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -150.278 Base-Backbone interact. energy: 2.655 local terms energy: -211.362790 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: -91.800 (S_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: 153 Temperature: 1.250000 Total energy: -583.591796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791796 (E_RNA) where: Base-Base interactions energy: -300.418 where: short stacking energy: -126.270 Base-Backbone interact. energy: 2.174 local terms energy: -193.548037 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: -91.800 (S_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: 153 Temperature: 1.300000 Total energy: -582.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.139781 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -137.319 Base-Backbone interact. energy: -1.093 local terms energy: -178.182758 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: -93.600 (S_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: 153 Temperature: 1.350000 Total energy: -540.076008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.076008 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -129.961 Base-Backbone interact. energy: 0.856 local terms energy: -169.873107 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: -81.000 (S_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: 154 Temperature: 0.900000 Total energy: -1000.648299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.648299 (E_RNA) where: Base-Base interactions energy: -639.387 where: short stacking energy: -250.965 Base-Backbone interact. energy: -2.879 local terms energy: -277.382151 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: -81.000 (S_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: 154 Temperature: 0.950000 Total energy: -997.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.011309 (E_RNA) where: Base-Base interactions energy: -617.310 where: short stacking energy: -247.105 Base-Backbone interact. energy: -1.691 local terms energy: -287.009916 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -889.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.583080 (E_RNA) where: Base-Base interactions energy: -536.999 where: short stacking energy: -222.822 Base-Backbone interact. energy: -1.418 local terms energy: -259.166579 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: -91.800 (S_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: 154 Temperature: 1.050000 Total energy: -869.427413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.427413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.627413 (E_RNA) where: Base-Base interactions energy: -524.739 where: short stacking energy: -213.853 Base-Backbone interact. energy: 0.240 local terms energy: -253.128917 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: -91.800 (S_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: 154 Temperature: 1.100000 Total energy: -841.092468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.092468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.292468 (E_RNA) where: Base-Base interactions energy: -530.971 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.023 local terms energy: -254.299275 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: -55.800 (S_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: 154 Temperature: 1.150000 Total energy: -721.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.107130 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.124 local terms energy: -225.885187 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -628.944401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.944401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344401 (E_RNA) where: Base-Base interactions energy: -331.788 where: short stacking energy: -140.203 Base-Backbone interact. energy: -1.095 local terms energy: -202.461945 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: -93.600 (S_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: 154 Temperature: 1.250000 Total energy: -592.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813437 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.871 local terms energy: -195.301844 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: -90.000 (S_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: 154 Temperature: 1.300000 Total energy: -578.818485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218485 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -138.886 Base-Backbone interact. energy: 1.600 local terms energy: -176.382463 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: -93.600 (S_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: 154 Temperature: 1.350000 Total energy: -525.202856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.802856 (E_RNA) where: Base-Base interactions energy: -275.415 where: short stacking energy: -134.488 Base-Backbone interact. energy: 1.261 local terms energy: -164.648652 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: -86.400 (S_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: 155 Temperature: 0.900000 Total energy: -990.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.662880 (E_RNA) where: Base-Base interactions energy: -625.563 where: short stacking energy: -226.486 Base-Backbone interact. energy: -1.274 local terms energy: -276.825747 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -929.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.252371 (E_RNA) where: Base-Base interactions energy: -562.799 where: short stacking energy: -242.815 Base-Backbone interact. energy: -1.516 local terms energy: -271.937355 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: -93.600 (S_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: 155 Temperature: 1.000000 Total energy: -971.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.504320 (E_RNA) where: Base-Base interactions energy: -612.682 where: short stacking energy: -243.862 Base-Backbone interact. energy: -0.539 local terms energy: -264.283284 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -867.425147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.425147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.825147 (E_RNA) where: Base-Base interactions energy: -538.692 where: short stacking energy: -228.084 Base-Backbone interact. energy: -1.011 local terms energy: -270.122608 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: -57.600 (S_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: 155 Temperature: 1.100000 Total energy: -851.166696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.566696 (E_RNA) where: Base-Base interactions energy: -521.333 where: short stacking energy: -220.446 Base-Backbone interact. energy: 4.405 local terms energy: -240.637874 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -93.600 (S_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: 155 Temperature: 1.150000 Total energy: -690.741148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.741148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141148 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -197.134 Base-Backbone interact. energy: -1.283 local terms energy: -192.522234 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -655.573186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.573186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773186 (E_RNA) where: Base-Base interactions energy: -362.655 where: short stacking energy: -148.124 Base-Backbone interact. energy: 4.043 local terms energy: -205.161245 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -612.584731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.584731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984731 (E_RNA) where: Base-Base interactions energy: -311.064 where: short stacking energy: -137.391 Base-Backbone interact. energy: 0.771 local terms energy: -208.691651 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -93.600 (S_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: -572.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124215 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -122.146 Base-Backbone interact. energy: -1.194 local terms energy: -191.687278 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: -91.800 (S_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: 155 Temperature: 1.350000 Total energy: -555.717477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.717477 (E_RNA) where: Base-Base interactions energy: -279.807 where: short stacking energy: -111.889 Base-Backbone interact. energy: 1.213 local terms energy: -187.123611 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: -90.000 (S_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: 156 Temperature: 0.900000 Total energy: -987.694598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.694598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.294598 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -253.042 Base-Backbone interact. energy: -1.511 local terms energy: -277.656648 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -901.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.190949 (E_RNA) where: Base-Base interactions energy: -539.514 where: short stacking energy: -243.360 Base-Backbone interact. energy: -0.995 local terms energy: -267.681843 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: -93.600 (S_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: 156 Temperature: 1.000000 Total energy: -957.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.710534 (E_RNA) where: Base-Base interactions energy: -602.401 where: short stacking energy: -242.411 Base-Backbone interact. energy: 0.718 local terms energy: -262.027033 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -844.198614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.198614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.598614 (E_RNA) where: Base-Base interactions energy: -538.865 where: short stacking energy: -221.176 Base-Backbone interact. energy: -1.728 local terms energy: -246.005470 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -57.600 (S_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: 156 Temperature: 1.100000 Total energy: -849.624094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.624094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.024094 (E_RNA) where: Base-Base interactions energy: -519.753 where: short stacking energy: -203.435 Base-Backbone interact. energy: -1.121 local terms energy: -235.150228 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: -93.600 (S_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: 156 Temperature: 1.150000 Total energy: -691.037643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.037643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237643 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -177.648 Base-Backbone interact. energy: 3.169 local terms energy: -214.501479 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -609.425704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.625704 (E_RNA) where: Base-Base interactions energy: -325.029 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.549 local terms energy: -192.048021 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -585.601669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401669 (E_RNA) where: Base-Base interactions energy: -303.165 where: short stacking energy: -137.901 Base-Backbone interact. energy: 0.918 local terms energy: -195.155269 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: -88.200 (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: 156 Temperature: 1.300000 Total energy: -582.170695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570695 (E_RNA) where: Base-Base interactions energy: -303.160 where: short stacking energy: -137.699 Base-Backbone interact. energy: 1.214 local terms energy: -186.624792 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: -93.600 (S_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: -551.056379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.456379 (E_RNA) where: Base-Base interactions energy: -273.215 where: short stacking energy: -131.750 Base-Backbone interact. energy: 2.331 local terms energy: -186.572619 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: -93.600 (S_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: 157 Temperature: 0.900000 Total energy: -1007.425534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.025534 (E_RNA) where: Base-Base interactions energy: -627.722 where: short stacking energy: -263.501 Base-Backbone interact. energy: 0.113 local terms energy: -293.416769 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -978.852510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.852510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.252510 (E_RNA) where: Base-Base interactions energy: -616.051 where: short stacking energy: -256.813 Base-Backbone interact. energy: 1.048 local terms energy: -270.249489 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -879.655819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.655819 (E_RNA) where: Base-Base interactions energy: -535.826 where: short stacking energy: -218.241 Base-Backbone interact. energy: 0.754 local terms energy: -263.583386 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -879.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.636928 (E_RNA) where: Base-Base interactions energy: -532.341 where: short stacking energy: -221.707 Base-Backbone interact. energy: -1.683 local terms energy: -253.613027 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: -91.800 (S_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: 157 Temperature: 1.100000 Total energy: -791.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668046 (E_RNA) where: Base-Base interactions energy: -488.895 where: short stacking energy: -209.855 Base-Backbone interact. energy: -0.807 local terms energy: -241.966461 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -59.400 (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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -726.556427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.556427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.556427 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -180.331 Base-Backbone interact. energy: 0.980 local terms energy: -212.060884 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -614.655328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.655328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055328 (E_RNA) where: Base-Base interactions energy: -308.832 where: short stacking energy: -121.890 Base-Backbone interact. energy: -1.062 local terms energy: -211.161105 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: -93.600 (S_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: 157 Temperature: 1.250000 Total energy: -580.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708716 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.883 local terms energy: -179.316792 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: -90.000 (S_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: 157 Temperature: 1.300000 Total energy: -568.319785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519785 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.041 local terms energy: -194.105866 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: -91.800 (S_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: -570.838041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038041 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -114.696 Base-Backbone interact. energy: 0.154 local terms energy: -190.256233 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: -91.800 (S_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: 158 Temperature: 0.900000 Total energy: -1008.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.964711 (E_RNA) where: Base-Base interactions energy: -612.674 where: short stacking energy: -253.421 Base-Backbone interact. energy: -0.487 local terms energy: -301.803504 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -977.836521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.836521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.436521 (E_RNA) where: Base-Base interactions energy: -631.434 where: short stacking energy: -245.502 Base-Backbone interact. energy: 1.663 local terms energy: -261.665501 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -897.293964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.293964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.493964 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -227.391 Base-Backbone interact. energy: -0.779 local terms energy: -266.138835 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: -91.800 (S_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: 158 Temperature: 1.050000 Total energy: -844.362978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.362978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.562978 (E_RNA) where: Base-Base interactions energy: -493.862 where: short stacking energy: -207.885 Base-Backbone interact. energy: -0.793 local terms energy: -257.907767 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: -91.800 (S_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: 158 Temperature: 1.100000 Total energy: -806.037284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.037284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.037284 (E_RNA) where: Base-Base interactions energy: -503.017 where: short stacking energy: -210.208 Base-Backbone interact. energy: 0.019 local terms energy: -240.039355 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: -63.000 (S_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: 158 Temperature: 1.150000 Total energy: -710.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646512 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -184.619 Base-Backbone interact. energy: -1.682 local terms energy: -215.472493 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -670.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050381 (E_RNA) where: Base-Base interactions energy: -383.994 where: short stacking energy: -166.870 Base-Backbone interact. energy: 0.709 local terms energy: -193.765084 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: -93.600 (S_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: 158 Temperature: 1.250000 Total energy: -596.089429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.889429 (E_RNA) where: Base-Base interactions energy: -296.920 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.729 local terms energy: -210.241198 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -574.810220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.010220 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.237 local terms energy: -184.161060 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: -91.800 (S_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: 158 Temperature: 1.350000 Total energy: -546.007149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.007149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007149 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -102.321 Base-Backbone interact. energy: -1.314 local terms energy: -195.594644 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: -90.000 (S_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: 159 Temperature: 0.900000 Total energy: -1003.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.790167 (E_RNA) where: Base-Base interactions energy: -617.746 where: short stacking energy: -245.600 Base-Backbone interact. energy: -0.392 local terms energy: -291.652115 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -990.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.332744 (E_RNA) where: Base-Base interactions energy: -619.425 where: short stacking energy: -265.434 Base-Backbone interact. energy: -0.865 local terms energy: -286.043597 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -895.891605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.891605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.091605 (E_RNA) where: Base-Base interactions energy: -549.618 where: short stacking energy: -211.084 Base-Backbone interact. energy: -1.685 local terms energy: -252.789167 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: -91.800 (S_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: 159 Temperature: 1.050000 Total energy: -842.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.460358 (E_RNA) where: Base-Base interactions energy: -516.279 where: short stacking energy: -209.382 Base-Backbone interact. energy: -4.524 local terms energy: -260.656721 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -61.200 (S_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: 159 Temperature: 1.100000 Total energy: -823.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.954564 (E_RNA) where: Base-Base interactions energy: -482.866 where: short stacking energy: -205.066 Base-Backbone interact. energy: -0.449 local terms energy: -246.639020 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -728.327759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.327759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.127759 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -191.945 Base-Backbone interact. energy: 2.404 local terms energy: -223.502231 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -646.279184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.279184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479184 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -151.503 Base-Backbone interact. energy: 0.155 local terms energy: -218.884451 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: -91.800 (S_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: 159 Temperature: 1.250000 Total energy: -589.492919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092919 (E_RNA) where: Base-Base interactions energy: -308.165 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.726 local terms energy: -194.202298 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: -86.400 (S_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: 159 Temperature: 1.300000 Total energy: -579.098818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498818 (E_RNA) where: Base-Base interactions energy: -294.448 where: short stacking energy: -137.182 Base-Backbone interact. energy: 0.367 local terms energy: -191.418241 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: -93.600 (S_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: 159 Temperature: 1.350000 Total energy: -560.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886931 (E_RNA) where: Base-Base interactions energy: -286.481 where: short stacking energy: -135.084 Base-Backbone interact. energy: -1.026 local terms energy: -181.380496 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: -91.800 (S_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: 160 Temperature: 0.900000 Total energy: -1011.236579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.236579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.636579 (E_RNA) where: Base-Base interactions energy: -614.835 where: short stacking energy: -273.968 Base-Backbone interact. energy: -2.903 local terms energy: -299.899156 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -989.124820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.124820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.324820 (E_RNA) where: Base-Base interactions energy: -636.057 where: short stacking energy: -233.838 Base-Backbone interact. energy: -2.307 local terms energy: -267.961024 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -905.935593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.935593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.335593 (E_RNA) where: Base-Base interactions energy: -567.551 where: short stacking energy: -236.063 Base-Backbone interact. energy: -1.120 local terms energy: -243.665054 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -843.363039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.363039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.163039 (E_RNA) where: Base-Base interactions energy: -521.033 where: short stacking energy: -229.168 Base-Backbone interact. energy: -1.252 local terms energy: -259.878044 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: -61.200 (S_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: 160 Temperature: 1.100000 Total energy: -740.902880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.902880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102880 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -182.066 Base-Backbone interact. energy: 4.068 local terms energy: -240.041969 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -91.800 (S_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: 160 Temperature: 1.150000 Total energy: -792.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.746068 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -185.773 Base-Backbone interact. energy: -1.577 local terms energy: -225.527487 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -684.036483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.036483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236483 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -158.091 Base-Backbone interact. energy: 1.158 local terms energy: -202.902088 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: -91.800 (S_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: 160 Temperature: 1.250000 Total energy: -640.168060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568060 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -154.345 Base-Backbone interact. energy: -1.081 local terms energy: -208.124773 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: -93.600 (S_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: 160 Temperature: 1.300000 Total energy: -598.222397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622397 (E_RNA) where: Base-Base interactions energy: -289.875 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.442 local terms energy: -214.305273 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: -93.600 (S_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: 160 Temperature: 1.350000 Total energy: -544.224144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424144 (E_RNA) where: Base-Base interactions energy: -278.858 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.154 local terms energy: -173.411856 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: -91.800 (S_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: 161 Temperature: 0.900000 Total energy: -1003.822755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.822755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.222755 (E_RNA) where: Base-Base interactions energy: -632.597 where: short stacking energy: -263.951 Base-Backbone interact. energy: 0.171 local terms energy: -277.796904 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1003.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.591008 (E_RNA) where: Base-Base interactions energy: -641.698 where: short stacking energy: -242.625 Base-Backbone interact. energy: -2.045 local terms energy: -273.848733 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -918.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.314060 (E_RNA) where: Base-Base interactions energy: -559.150 where: short stacking energy: -235.352 Base-Backbone interact. energy: -1.543 local terms energy: -267.620895 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -90.000 (S_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: 161 Temperature: 1.050000 Total energy: -875.131321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.131321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.931321 (E_RNA) where: Base-Base interactions energy: -547.840 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.546 local terms energy: -265.545248 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: -61.200 (S_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: 161 Temperature: 1.100000 Total energy: -757.955198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.955198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.155198 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -189.505 Base-Backbone interact. energy: -1.449 local terms energy: -214.306131 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: -91.800 (S_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: 161 Temperature: 1.150000 Total energy: -798.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.113948 (E_RNA) where: Base-Base interactions energy: -470.501 where: short stacking energy: -193.917 Base-Backbone interact. energy: -0.182 local terms energy: -234.430851 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -658.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954366 (E_RNA) where: Base-Base interactions energy: -361.514 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.966 local terms energy: -207.474448 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -598.559508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959508 (E_RNA) where: Base-Base interactions energy: -296.906 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.558 local terms energy: -207.495343 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: -93.600 (S_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: 161 Temperature: 1.300000 Total energy: -593.448937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.848937 (E_RNA) where: Base-Base interactions energy: -293.807 where: short stacking energy: -134.901 Base-Backbone interact. energy: 0.210 local terms energy: -206.251234 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: -93.600 (S_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: 161 Temperature: 1.350000 Total energy: -570.171735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.571735 (E_RNA) where: Base-Base interactions energy: -300.439 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.920 local terms energy: -175.213498 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: -93.600 (S_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: 162 Temperature: 0.900000 Total energy: -1006.901658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.901658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.901658 (E_RNA) where: Base-Base interactions energy: -617.235 where: short stacking energy: -256.741 Base-Backbone interact. energy: 1.157 local terms energy: -300.823511 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -76.595 Dist. restrs. and SS energy: -90.000 (S_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: 162 Temperature: 0.950000 Total energy: -967.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.977519 (E_RNA) where: Base-Base interactions energy: -628.962 where: short stacking energy: -247.225 Base-Backbone interact. energy: -1.191 local terms energy: -252.824244 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -896.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.249534 (E_RNA) where: Base-Base interactions energy: -549.069 where: short stacking energy: -215.149 Base-Backbone interact. energy: -0.775 local terms energy: -254.405567 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: -91.800 (S_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: 162 Temperature: 1.050000 Total energy: -873.793649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.793649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.393649 (E_RNA) where: Base-Base interactions energy: -543.176 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.798 local terms energy: -261.419457 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -791.931124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.931124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.131124 (E_RNA) where: Base-Base interactions energy: -466.045 where: short stacking energy: -177.456 Base-Backbone interact. energy: -1.832 local terms energy: -232.254627 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -91.800 (S_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: 162 Temperature: 1.150000 Total energy: -732.078637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078637 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -180.334 Base-Backbone interact. energy: -0.570 local terms energy: -235.965773 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -646.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217529 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -154.773 Base-Backbone interact. energy: -1.168 local terms energy: -204.809045 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -596.640473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840473 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -140.882 Base-Backbone interact. energy: 0.417 local terms energy: -208.797463 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -91.800 (S_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: 162 Temperature: 1.300000 Total energy: -586.901644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.501644 (E_RNA) where: Base-Base interactions energy: -318.381 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.725 local terms energy: -181.395016 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: -86.400 (S_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: -565.020636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220636 (E_RNA) where: Base-Base interactions energy: -300.030 where: short stacking energy: -118.351 Base-Backbone interact. energy: -1.575 local terms energy: -171.615544 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: -91.800 (S_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: 163 Temperature: 0.900000 Total energy: -1002.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.939667 (E_RNA) where: Base-Base interactions energy: -618.750 where: short stacking energy: -262.557 Base-Backbone interact. energy: -0.487 local terms energy: -289.702986 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -958.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.669199 (E_RNA) where: Base-Base interactions energy: -615.293 where: short stacking energy: -251.412 Base-Backbone interact. energy: 0.483 local terms energy: -258.859215 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -913.029289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.029289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.429289 (E_RNA) where: Base-Base interactions energy: -562.246 where: short stacking energy: -210.224 Base-Backbone interact. energy: -1.561 local terms energy: -255.622257 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -831.173476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.173476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.373476 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -210.377 Base-Backbone interact. energy: 3.375 local terms energy: -244.618447 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -64.800 (S_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: 163 Temperature: 1.100000 Total energy: -790.108609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.108609 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -199.810 Base-Backbone interact. energy: -0.937 local terms energy: -237.830141 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -90.000 (S_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: 163 Temperature: 1.150000 Total energy: -693.045031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.045031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245031 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -167.482 Base-Backbone interact. energy: -1.234 local terms energy: -216.550721 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -705.951119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.951119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.951119 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -186.280 Base-Backbone interact. energy: -1.393 local terms energy: -210.377694 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: -90.000 (S_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: 163 Temperature: 1.250000 Total energy: -575.651484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851484 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.719 local terms energy: -186.048433 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: -91.800 (S_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: -609.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226030 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -151.103 Base-Backbone interact. energy: -1.913 local terms energy: -205.207149 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: -90.000 (S_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: -557.943265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.743265 (E_RNA) where: Base-Base interactions energy: -277.177 where: short stacking energy: -110.929 Base-Backbone interact. energy: -1.493 local terms energy: -191.072819 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1002.244007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.244007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.244007 (E_RNA) where: Base-Base interactions energy: -615.381 where: short stacking energy: -266.206 Base-Backbone interact. energy: 0.907 local terms energy: -297.770298 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -965.285528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.285528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.885528 (E_RNA) where: Base-Base interactions energy: -607.607 where: short stacking energy: -247.399 Base-Backbone interact. energy: 3.576 local terms energy: -274.855190 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -853.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.720365 (E_RNA) where: Base-Base interactions energy: -529.164 where: short stacking energy: -215.031 Base-Backbone interact. energy: -2.486 local terms energy: -261.070532 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -880.777373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.777373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.977373 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -212.147 Base-Backbone interact. energy: -1.773 local terms energy: -248.691487 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: -91.800 (S_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: 164 Temperature: 1.100000 Total energy: -784.520330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.520330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920330 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -189.222 Base-Backbone interact. energy: -0.429 local terms energy: -242.395234 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: -93.600 (S_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: 164 Temperature: 1.150000 Total energy: -710.474942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.474942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.474942 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -178.686 Base-Backbone interact. energy: -1.090 local terms energy: -210.471241 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -718.471357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.471357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871357 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -172.001 Base-Backbone interact. energy: -1.357 local terms energy: -188.918298 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -93.600 (S_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: 164 Temperature: 1.250000 Total energy: -602.598129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.598129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998129 (E_RNA) where: Base-Base interactions energy: -295.759 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.872 local terms energy: -212.367800 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: -93.600 (S_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: 164 Temperature: 1.300000 Total energy: -589.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665274 (E_RNA) where: Base-Base interactions energy: -312.883 where: short stacking energy: -126.512 Base-Backbone interact. energy: -1.181 local terms energy: -185.602090 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: -90.000 (S_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: 164 Temperature: 1.350000 Total energy: -563.903727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.103727 (E_RNA) where: Base-Base interactions energy: -281.502 where: short stacking energy: -114.714 Base-Backbone interact. energy: 2.109 local terms energy: -192.711104 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -983.442146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.842146 (E_RNA) where: Base-Base interactions energy: -608.027 where: short stacking energy: -245.760 Base-Backbone interact. energy: -0.534 local terms energy: -281.281396 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -65.330 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -982.712094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.712094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.312094 (E_RNA) where: Base-Base interactions energy: -630.315 where: short stacking energy: -254.030 Base-Backbone interact. energy: -1.442 local terms energy: -264.555483 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -886.224129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.424129 (E_RNA) where: Base-Base interactions energy: -552.384 where: short stacking energy: -226.449 Base-Backbone interact. energy: -1.220 local terms energy: -267.820429 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -872.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.447510 (E_RNA) where: Base-Base interactions energy: -534.068 where: short stacking energy: -209.417 Base-Backbone interact. energy: -0.057 local terms energy: -248.321829 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: -90.000 (S_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: 165 Temperature: 1.100000 Total energy: -809.574409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.574409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.974409 (E_RNA) where: Base-Base interactions energy: -471.512 where: short stacking energy: -209.108 Base-Backbone interact. energy: -0.196 local terms energy: -244.266059 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -744.028650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.028650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.228650 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -185.485 Base-Backbone interact. energy: -1.310 local terms energy: -216.055940 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: -91.800 (S_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: 165 Temperature: 1.200000 Total energy: -669.328459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.328459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728459 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -150.829 Base-Backbone interact. energy: 0.994 local terms energy: -198.930461 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: -93.600 (S_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: 165 Temperature: 1.250000 Total energy: -592.417363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617363 (E_RNA) where: Base-Base interactions energy: -302.593 where: short stacking energy: -141.066 Base-Backbone interact. energy: 0.436 local terms energy: -198.460787 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: -91.800 (S_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: 165 Temperature: 1.300000 Total energy: -578.777807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177807 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -132.284 Base-Backbone interact. energy: 0.842 local terms energy: -192.962673 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: -93.600 (S_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: 165 Temperature: 1.350000 Total energy: -546.768983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.768983 (E_RNA) where: Base-Base interactions energy: -281.492 where: short stacking energy: -109.119 Base-Backbone interact. energy: 1.560 local terms energy: -176.836941 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: -90.000 (S_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: 166 Temperature: 0.900000 Total energy: -1003.028204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.028204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.428204 (E_RNA) where: Base-Base interactions energy: -634.917 where: short stacking energy: -274.643 Base-Backbone interact. energy: -0.464 local terms energy: -274.046945 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -997.758231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.758231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.358231 (E_RNA) where: Base-Base interactions energy: -635.546 where: short stacking energy: -229.175 Base-Backbone interact. energy: -0.970 local terms energy: -274.842336 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -899.824836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.824836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.824836 (E_RNA) where: Base-Base interactions energy: -550.277 where: short stacking energy: -236.726 Base-Backbone interact. energy: 0.173 local terms energy: -259.721158 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: -90.000 (S_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: 166 Temperature: 1.050000 Total energy: -883.407685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.407685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.407685 (E_RNA) where: Base-Base interactions energy: -564.202 where: short stacking energy: -235.732 Base-Backbone interact. energy: -1.718 local terms energy: -254.487862 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: -63.000 (S_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: 166 Temperature: 1.100000 Total energy: -799.668633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.668633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.068633 (E_RNA) where: Base-Base interactions energy: -467.689 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.384 local terms energy: -237.995921 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -729.157685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.157685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.557685 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -168.994 Base-Backbone interact. energy: -1.165 local terms energy: -212.477519 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -93.600 (S_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: -685.228663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.228663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628663 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -172.861 Base-Backbone interact. energy: 3.227 local terms energy: -204.988797 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: -93.600 (S_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: 166 Temperature: 1.250000 Total energy: -601.501590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701590 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -134.971 Base-Backbone interact. energy: 1.004 local terms energy: -190.165341 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: -91.800 (S_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: 166 Temperature: 1.300000 Total energy: -591.416426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416426 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -118.731 Base-Backbone interact. energy: -2.315 local terms energy: -196.870904 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: -90.000 (S_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: 166 Temperature: 1.350000 Total energy: -566.234542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.234542 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.166 local terms energy: -175.620078 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: -90.000 (S_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: 167 Temperature: 0.900000 Total energy: -1009.635909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.635909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.035909 (E_RNA) where: Base-Base interactions energy: -627.886 where: short stacking energy: -265.350 Base-Backbone interact. energy: -2.313 local terms energy: -294.836835 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: -84.600 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -973.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.480239 (E_RNA) where: Base-Base interactions energy: -610.829 where: short stacking energy: -242.366 Base-Backbone interact. energy: 2.675 local terms energy: -279.326111 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -919.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.232566 (E_RNA) where: Base-Base interactions energy: -565.382 where: short stacking energy: -236.698 Base-Backbone interact. energy: -1.203 local terms energy: -260.648415 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -91.800 (S_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: 167 Temperature: 1.050000 Total energy: -888.690079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.690079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.290079 (E_RNA) where: Base-Base interactions energy: -553.679 where: short stacking energy: -225.097 Base-Backbone interact. energy: -0.774 local terms energy: -265.837104 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -793.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.108339 (E_RNA) where: Base-Base interactions energy: -462.838 where: short stacking energy: -190.810 Base-Backbone interact. energy: -1.571 local terms energy: -242.699204 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -708.861518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.861518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061518 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -174.676 Base-Backbone interact. energy: 2.236 local terms energy: -206.730092 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -690.535002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.535002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935002 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.385 local terms energy: -210.103153 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -93.600 (S_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: 167 Temperature: 1.250000 Total energy: -646.931502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.931502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.131502 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -151.001 Base-Backbone interact. energy: 6.362 local terms energy: -213.856971 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: -91.800 (S_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: 167 Temperature: 1.300000 Total energy: -532.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256064 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -113.303 Base-Backbone interact. energy: 1.112 local terms energy: -182.719647 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: -86.400 (S_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: 167 Temperature: 1.350000 Total energy: -543.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.652271 (E_RNA) where: Base-Base interactions energy: -283.738 where: short stacking energy: -123.939 Base-Backbone interact. energy: -1.669 local terms energy: -170.246005 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1002.736093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.736093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.336093 (E_RNA) where: Base-Base interactions energy: -640.186 where: short stacking energy: -245.308 Base-Backbone interact. energy: -1.951 local terms energy: -274.198784 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -971.459185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.459185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.659185 (E_RNA) where: Base-Base interactions energy: -608.624 where: short stacking energy: -241.264 Base-Backbone interact. energy: 0.246 local terms energy: -271.280766 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: -91.800 (S_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: 168 Temperature: 1.000000 Total energy: -884.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.178649 (E_RNA) where: Base-Base interactions energy: -554.284 where: short stacking energy: -241.839 Base-Backbone interact. energy: -1.440 local terms energy: -265.454282 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -886.840041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.840041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.840041 (E_RNA) where: Base-Base interactions energy: -542.627 where: short stacking energy: -223.924 Base-Backbone interact. energy: -1.687 local terms energy: -252.525713 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -816.043362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.443362 (E_RNA) where: Base-Base interactions energy: -507.339 where: short stacking energy: -218.487 Base-Backbone interact. energy: 7.403 local terms energy: -222.507661 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: -93.600 (S_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: 168 Temperature: 1.150000 Total energy: -696.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068342 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -164.868 Base-Backbone interact. energy: -3.041 local terms energy: -208.084579 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -711.981579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.981579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181579 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -176.092 Base-Backbone interact. energy: 1.148 local terms energy: -217.512876 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -91.800 (S_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: 168 Temperature: 1.250000 Total energy: -647.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872427 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -147.946 Base-Backbone interact. energy: -2.376 local terms energy: -199.731473 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: -90.000 (S_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: 168 Temperature: 1.300000 Total energy: -573.654717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.454717 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -128.443 Base-Backbone interact. energy: 0.117 local terms energy: -188.351396 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: -88.200 (S_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: 168 Temperature: 1.350000 Total energy: -541.510825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.910825 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -124.253 Base-Backbone interact. energy: -1.068 local terms energy: -157.771851 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -995.990814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.990814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.590814 (E_RNA) where: Base-Base interactions energy: -618.696 where: short stacking energy: -242.470 Base-Backbone interact. energy: 0.478 local terms energy: -291.373573 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1001.869259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.869259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.269259 (E_RNA) where: Base-Base interactions energy: -617.304 where: short stacking energy: -261.846 Base-Backbone interact. energy: -2.009 local terms energy: -288.956067 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: -93.600 (S_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: 169 Temperature: 1.000000 Total energy: -907.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.266620 (E_RNA) where: Base-Base interactions energy: -569.599 where: short stacking energy: -233.443 Base-Backbone interact. energy: -1.766 local terms energy: -267.901407 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -68.400 (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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -886.599188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.599188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.799188 (E_RNA) where: Base-Base interactions energy: -553.269 where: short stacking energy: -222.977 Base-Backbone interact. energy: -1.018 local terms energy: -240.511803 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: -91.800 (S_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: 169 Temperature: 1.100000 Total energy: -780.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.085911 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.058 local terms energy: -234.611347 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -732.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.054052 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -170.492 Base-Backbone interact. energy: 0.415 local terms energy: -222.959890 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -91.800 (S_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: 169 Temperature: 1.200000 Total energy: -713.875762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.875762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.675762 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.554 local terms energy: -227.985471 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -616.263719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.263719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663719 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.940 local terms energy: -216.024919 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -93.600 (S_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: 169 Temperature: 1.300000 Total energy: -656.568113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768113 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -144.802 Base-Backbone interact. energy: -1.740 local terms energy: -212.448337 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: -91.800 (S_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: 169 Temperature: 1.350000 Total energy: -562.267707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267707 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.942 local terms energy: -187.360100 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: -90.000 (S_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: 170 Temperature: 0.900000 Total energy: -1016.108421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.108421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.508421 (E_RNA) where: Base-Base interactions energy: -633.909 where: short stacking energy: -269.000 Base-Backbone interact. energy: 1.417 local terms energy: -290.016519 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -978.444204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.044204 (E_RNA) where: Base-Base interactions energy: -622.312 where: short stacking energy: -250.187 Base-Backbone interact. energy: -0.321 local terms energy: -269.411064 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -915.800420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.800420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.000420 (E_RNA) where: Base-Base interactions energy: -575.249 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.053 local terms energy: -275.698410 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -890.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.510902 (E_RNA) where: Base-Base interactions energy: -563.390 where: short stacking energy: -197.305 Base-Backbone interact. energy: 1.593 local terms energy: -236.713854 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: -91.800 (S_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: 170 Temperature: 1.100000 Total energy: -820.004624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.004624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.404624 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.902 local terms energy: -244.401182 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -736.797131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.797131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.797131 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -188.677 Base-Backbone interact. energy: -1.239 local terms energy: -213.922825 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -689.472628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.472628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672628 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -177.071 Base-Backbone interact. energy: 0.948 local terms energy: -213.935139 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: -91.800 (S_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: -627.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350935 (E_RNA) where: Base-Base interactions energy: -323.160 where: short stacking energy: -156.775 Base-Backbone interact. energy: -1.791 local terms energy: -209.399626 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: -93.600 (S_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: 170 Temperature: 1.300000 Total energy: -654.036631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.036631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036631 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -162.852 Base-Backbone interact. energy: -1.185 local terms energy: -186.626245 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -567.579319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579319 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -118.774 Base-Backbone interact. energy: 1.615 local terms energy: -178.364422 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: -90.000 (S_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: 171 Temperature: 0.900000 Total energy: -992.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.243864 (E_RNA) where: Base-Base interactions energy: -614.170 where: short stacking energy: -249.301 Base-Backbone interact. energy: -2.141 local terms energy: -282.933624 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -966.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.820267 (E_RNA) where: Base-Base interactions energy: -605.625 where: short stacking energy: -245.039 Base-Backbone interact. energy: 0.034 local terms energy: -274.229347 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -895.111615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.111615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.511615 (E_RNA) where: Base-Base interactions energy: -578.393 where: short stacking energy: -225.609 Base-Backbone interact. energy: -1.486 local terms energy: -248.633396 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: -66.600 (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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -860.824591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.824591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.224591 (E_RNA) where: Base-Base interactions energy: -510.804 where: short stacking energy: -206.636 Base-Backbone interact. energy: 0.858 local terms energy: -257.279100 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: -93.600 (S_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: 171 Temperature: 1.100000 Total energy: -857.774104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.774104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.174104 (E_RNA) where: Base-Base interactions energy: -548.089 where: short stacking energy: -214.012 Base-Backbone interact. energy: 1.124 local terms energy: -217.209337 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -802.165570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.165570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.565570 (E_RNA) where: Base-Base interactions energy: -476.061 where: short stacking energy: -207.946 Base-Backbone interact. energy: 1.285 local terms energy: -233.789656 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: -93.600 (S_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: -733.890623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.890623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.290623 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -180.527 Base-Backbone interact. energy: -2.097 local terms energy: -230.182287 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: -93.600 (S_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: 171 Temperature: 1.250000 Total energy: -642.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464419 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.734 local terms energy: -204.812111 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: -91.800 (S_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: 171 Temperature: 1.300000 Total energy: -591.972095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172095 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.418 local terms energy: -196.303875 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -560.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732153 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.445 local terms energy: -202.268188 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1021.506812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.106812 (E_RNA) where: Base-Base interactions energy: -670.216 where: short stacking energy: -246.739 Base-Backbone interact. energy: 3.215 local terms energy: -268.105997 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -996.946766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.946766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.346766 (E_RNA) where: Base-Base interactions energy: -629.210 where: short stacking energy: -260.119 Base-Backbone interact. energy: -0.730 local terms energy: -273.406602 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -93.600 (S_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: 172 Temperature: 1.000000 Total energy: -881.059985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.059985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.059985 (E_RNA) where: Base-Base interactions energy: -542.625 where: short stacking energy: -233.509 Base-Backbone interact. energy: -1.548 local terms energy: -264.887480 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: -72.000 (S_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: 172 Temperature: 1.050000 Total energy: -835.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.057121 (E_RNA) where: Base-Base interactions energy: -485.724 where: short stacking energy: -216.927 Base-Backbone interact. energy: -0.880 local terms energy: -257.454029 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: -91.800 (S_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: 172 Temperature: 1.100000 Total energy: -872.861167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.861167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.061167 (E_RNA) where: Base-Base interactions energy: -539.689 where: short stacking energy: -208.763 Base-Backbone interact. energy: -0.618 local terms energy: -240.754092 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -744.343633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.343633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.543633 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -170.475 Base-Backbone interact. energy: -2.169 local terms energy: -215.003695 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -91.800 (S_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: 172 Temperature: 1.200000 Total energy: -667.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368998 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.828 local terms energy: -209.193116 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -91.800 (S_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: 172 Temperature: 1.250000 Total energy: -634.119099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.119099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.119099 (E_RNA) where: Base-Base interactions energy: -336.798 where: short stacking energy: -158.134 Base-Backbone interact. energy: -1.893 local terms energy: -205.428012 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: -90.000 (S_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: 172 Temperature: 1.300000 Total energy: -575.166877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.166877 (E_RNA) where: Base-Base interactions energy: -296.614 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.297 local terms energy: -188.256310 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: -90.000 (S_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: -549.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882657 (E_RNA) where: Base-Base interactions energy: -281.641 where: short stacking energy: -124.957 Base-Backbone interact. energy: 0.176 local terms energy: -179.417611 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1005.074949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.074949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.674949 (E_RNA) where: Base-Base interactions energy: -655.753 where: short stacking energy: -245.541 Base-Backbone interact. energy: 0.332 local terms energy: -263.253914 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -970.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.663776 (E_RNA) where: Base-Base interactions energy: -606.002 where: short stacking energy: -249.850 Base-Backbone interact. energy: -2.156 local terms energy: -270.506136 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: -91.800 (S_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: 173 Temperature: 1.000000 Total energy: -882.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.445569 (E_RNA) where: Base-Base interactions energy: -555.866 where: short stacking energy: -232.651 Base-Backbone interact. energy: -2.018 local terms energy: -256.562283 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: -68.400 (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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -883.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.794553 (E_RNA) where: Base-Base interactions energy: -533.555 where: short stacking energy: -215.500 Base-Backbone interact. energy: -1.967 local terms energy: -254.272489 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: -93.600 (S_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: -864.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.715161 (E_RNA) where: Base-Base interactions energy: -518.275 where: short stacking energy: -215.251 Base-Backbone interact. energy: -2.112 local terms energy: -254.328618 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -766.763007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.163007 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -197.922 Base-Backbone interact. energy: 0.520 local terms energy: -237.721396 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: -93.600 (S_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: 173 Temperature: 1.200000 Total energy: -709.360308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.360308 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -158.192 Base-Backbone interact. energy: -1.507 local terms energy: -230.621689 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: -90.000 (S_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: 173 Temperature: 1.250000 Total energy: -632.867143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.867143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067143 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -140.824 Base-Backbone interact. energy: 0.651 local terms energy: -186.397261 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: -91.800 (S_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: 173 Temperature: 1.300000 Total energy: -578.466909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866909 (E_RNA) where: Base-Base interactions energy: -289.725 where: short stacking energy: -135.013 Base-Backbone interact. energy: 3.089 local terms energy: -198.230354 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: -93.600 (S_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: -553.731815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931815 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -116.927 Base-Backbone interact. energy: -2.654 local terms energy: -189.436236 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: -91.800 (S_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: 174 Temperature: 0.900000 Total energy: -1030.415252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.415252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.815252 (E_RNA) where: Base-Base interactions energy: -661.110 where: short stacking energy: -226.253 Base-Backbone interact. energy: -1.689 local terms energy: -283.015920 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -981.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.640539 (E_RNA) where: Base-Base interactions energy: -626.964 where: short stacking energy: -249.851 Base-Backbone interact. energy: -1.641 local terms energy: -259.035367 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -922.375850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.375850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.775850 (E_RNA) where: Base-Base interactions energy: -551.190 where: short stacking energy: -207.633 Base-Backbone interact. energy: -2.857 local terms energy: -274.729570 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -869.034698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.034698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.034698 (E_RNA) where: Base-Base interactions energy: -525.899 where: short stacking energy: -224.177 Base-Backbone interact. energy: -1.855 local terms energy: -269.280427 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: -72.000 (S_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: 174 Temperature: 1.100000 Total energy: -884.395868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.395868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.795868 (E_RNA) where: Base-Base interactions energy: -537.567 where: short stacking energy: -233.943 Base-Backbone interact. energy: -1.489 local terms energy: -251.740263 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -739.160074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.160074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.360074 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -176.337 Base-Backbone interact. energy: 0.091 local terms energy: -229.777255 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: -91.800 (S_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: 174 Temperature: 1.200000 Total energy: -718.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.129333 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -159.640 Base-Backbone interact. energy: 0.695 local terms energy: -218.571211 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: -93.600 (S_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: 174 Temperature: 1.250000 Total energy: -649.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363908 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -143.783 Base-Backbone interact. energy: -1.324 local terms energy: -201.059222 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: -90.000 (S_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: 174 Temperature: 1.300000 Total energy: -568.639009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439009 (E_RNA) where: Base-Base interactions energy: -315.898 where: short stacking energy: -134.434 Base-Backbone interact. energy: 2.521 local terms energy: -167.061333 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: -88.200 (S_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: 174 Temperature: 1.350000 Total energy: -558.235177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.035177 (E_RNA) where: Base-Base interactions energy: -280.948 where: short stacking energy: -124.944 Base-Backbone interact. energy: 2.663 local terms energy: -191.750236 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: -88.200 (S_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: 175 Temperature: 0.900000 Total energy: -1015.336173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.336173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.936173 (E_RNA) where: Base-Base interactions energy: -657.020 where: short stacking energy: -252.641 Base-Backbone interact. energy: -1.060 local terms energy: -270.856248 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -985.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.639356 (E_RNA) where: Base-Base interactions energy: -604.985 where: short stacking energy: -246.571 Base-Backbone interact. energy: -0.471 local terms energy: -286.183377 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -900.976522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.976522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.376522 (E_RNA) where: Base-Base interactions energy: -559.171 where: short stacking energy: -218.192 Base-Backbone interact. energy: -0.276 local terms energy: -247.929455 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -859.886012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.886012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.286012 (E_RNA) where: Base-Base interactions energy: -539.427 where: short stacking energy: -234.502 Base-Backbone interact. energy: 0.007 local terms energy: -253.865482 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: -66.600 (S_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: 175 Temperature: 1.100000 Total energy: -843.804966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.804966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.004966 (E_RNA) where: Base-Base interactions energy: -523.997 where: short stacking energy: -204.599 Base-Backbone interact. energy: -0.490 local terms energy: -227.518083 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -741.514772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.514772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.714772 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -164.725 Base-Backbone interact. energy: 1.284 local terms energy: -248.340268 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: -91.800 (S_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: 175 Temperature: 1.200000 Total energy: -693.803142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.803142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403142 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.617 local terms energy: -194.095199 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -618.465901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.465901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865901 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -136.455 Base-Backbone interact. energy: -1.721 local terms energy: -213.084581 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: -84.600 (S_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: 175 Temperature: 1.300000 Total energy: -571.388264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588264 (E_RNA) where: Base-Base interactions energy: -301.527 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.433 local terms energy: -177.629134 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: -91.800 (S_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: 175 Temperature: 1.350000 Total energy: -562.945855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145855 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -110.921 Base-Backbone interact. energy: 0.309 local terms energy: -169.269771 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1025.925571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.925571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.525571 (E_RNA) where: Base-Base interactions energy: -651.543 where: short stacking energy: -266.611 Base-Backbone interact. energy: -0.991 local terms energy: -286.991579 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -978.918075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.918075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.318075 (E_RNA) where: Base-Base interactions energy: -600.129 where: short stacking energy: -259.944 Base-Backbone interact. energy: -0.953 local terms energy: -284.236210 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -915.647628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.647628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.847628 (E_RNA) where: Base-Base interactions energy: -570.049 where: short stacking energy: -220.780 Base-Backbone interact. energy: 1.334 local terms energy: -255.132894 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: -91.800 (S_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: 176 Temperature: 1.050000 Total energy: -861.045179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.045179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.845179 (E_RNA) where: Base-Base interactions energy: -538.574 where: short stacking energy: -220.639 Base-Backbone interact. energy: -1.544 local terms energy: -250.727343 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: -70.200 (S_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: 176 Temperature: 1.100000 Total energy: -851.974704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.974704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.374704 (E_RNA) where: Base-Base interactions energy: -517.188 where: short stacking energy: -206.990 Base-Backbone interact. energy: -0.989 local terms energy: -240.197826 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -753.162822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.162822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.362822 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -185.281 Base-Backbone interact. energy: 1.649 local terms energy: -241.994643 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -689.675678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.675678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075678 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -177.745 Base-Backbone interact. energy: -3.307 local terms energy: -224.418608 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: -84.600 (S_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: 176 Temperature: 1.250000 Total energy: -578.862539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062539 (E_RNA) where: Base-Base interactions energy: -311.240 where: short stacking energy: -130.630 Base-Backbone interact. energy: -1.811 local terms energy: -174.011220 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: -91.800 (S_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: 176 Temperature: 1.300000 Total energy: -580.183580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183580 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.136 local terms energy: -187.582155 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: -90.000 (S_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: -548.854452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.054452 (E_RNA) where: Base-Base interactions energy: -277.049 where: short stacking energy: -119.789 Base-Backbone interact. energy: -3.009 local terms energy: -176.996164 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1017.696145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.696145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.296145 (E_RNA) where: Base-Base interactions energy: -657.682 where: short stacking energy: -249.686 Base-Backbone interact. energy: -1.007 local terms energy: -272.606819 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -969.139063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.139063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.539063 (E_RNA) where: Base-Base interactions energy: -588.869 where: short stacking energy: -251.632 Base-Backbone interact. energy: 0.167 local terms energy: -286.836515 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -85.515 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -897.744255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.744255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.144255 (E_RNA) where: Base-Base interactions energy: -557.451 where: short stacking energy: -231.234 Base-Backbone interact. energy: -1.376 local terms energy: -245.317432 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -857.539894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.539894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.739894 (E_RNA) where: Base-Base interactions energy: -522.932 where: short stacking energy: -205.430 Base-Backbone interact. energy: 0.181 local terms energy: -242.989223 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: -91.800 (S_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: 177 Temperature: 1.100000 Total energy: -861.835519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.835519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.835519 (E_RNA) where: Base-Base interactions energy: -541.657 where: short stacking energy: -231.907 Base-Backbone interact. energy: -1.458 local terms energy: -255.720329 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: -63.000 (S_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: 177 Temperature: 1.150000 Total energy: -704.075143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.075143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275143 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -179.004 Base-Backbone interact. energy: -0.733 local terms energy: -225.410795 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -702.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072617 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -179.274 Base-Backbone interact. energy: -1.113 local terms energy: -228.533953 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: -90.000 (S_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: 177 Temperature: 1.250000 Total energy: -587.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932631 (E_RNA) where: Base-Base interactions energy: -299.450 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.205 local terms energy: -199.277025 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -594.482267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.682267 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.339 local terms energy: -183.821104 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: -91.800 (S_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: -549.470380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.870380 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -118.993 Base-Backbone interact. energy: -1.605 local terms energy: -193.498648 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: -84.600 (S_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: 178 Temperature: 0.900000 Total energy: -1007.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.307974 (E_RNA) where: Base-Base interactions energy: -616.844 where: short stacking energy: -249.690 Base-Backbone interact. energy: -3.904 local terms energy: -300.559998 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -981.762962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.962962 (E_RNA) where: Base-Base interactions energy: -613.558 where: short stacking energy: -258.325 Base-Backbone interact. energy: 0.507 local terms energy: -276.911000 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -919.463020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.463020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.863020 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -232.635 Base-Backbone interact. energy: -1.854 local terms energy: -264.364139 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -876.075001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.075001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.475001 (E_RNA) where: Base-Base interactions energy: -536.079 where: short stacking energy: -204.019 Base-Backbone interact. energy: 3.707 local terms energy: -250.102392 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: -93.600 (S_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: 178 Temperature: 1.100000 Total energy: -835.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.030442 (E_RNA) where: Base-Base interactions energy: -542.581 where: short stacking energy: -212.588 Base-Backbone interact. energy: 1.444 local terms energy: -230.893623 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: -63.000 (S_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: 178 Temperature: 1.150000 Total energy: -674.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186899 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.071 local terms energy: -204.975344 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -682.538890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.538890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338890 (E_RNA) where: Base-Base interactions energy: -374.440 where: short stacking energy: -167.440 Base-Backbone interact. energy: 6.030 local terms energy: -225.928239 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -639.613998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.613998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613998 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -138.869 Base-Backbone interact. energy: -1.817 local terms energy: -200.843661 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: -90.000 (S_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: 178 Temperature: 1.300000 Total energy: -603.556885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756885 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -125.460 Base-Backbone interact. energy: -1.394 local terms energy: -182.523083 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: -91.800 (S_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: 178 Temperature: 1.350000 Total energy: -554.821767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.821767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.221767 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -110.748 Base-Backbone interact. energy: 0.350 local terms energy: -201.076834 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: -93.600 (S_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: 179 Temperature: 0.900000 Total energy: -1010.121591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.521591 (E_RNA) where: Base-Base interactions energy: -638.973 where: short stacking energy: -254.784 Base-Backbone interact. energy: -0.701 local terms energy: -285.847699 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -978.895466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.895466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.295466 (E_RNA) where: Base-Base interactions energy: -610.568 where: short stacking energy: -263.742 Base-Backbone interact. energy: -1.110 local terms energy: -273.617401 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -924.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.770793 (E_RNA) where: Base-Base interactions energy: -565.042 where: short stacking energy: -245.765 Base-Backbone interact. energy: -0.449 local terms energy: -265.279629 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -66.674 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -863.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.711234 (E_RNA) where: Base-Base interactions energy: -529.866 where: short stacking energy: -212.756 Base-Backbone interact. energy: 0.084 local terms energy: -239.929461 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: -93.600 (S_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: 179 Temperature: 1.100000 Total energy: -817.614798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.614798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.814798 (E_RNA) where: Base-Base interactions energy: -498.690 where: short stacking energy: -215.209 Base-Backbone interact. energy: 3.088 local terms energy: -257.212605 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -64.800 (S_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: 179 Temperature: 1.150000 Total energy: -724.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.281995 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.777 local terms energy: -212.955734 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -678.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670127 (E_RNA) where: Base-Base interactions energy: -369.904 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.405 local terms energy: -218.360452 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -90.000 (S_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: 179 Temperature: 1.250000 Total energy: -661.211523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.211523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811523 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -163.827 Base-Backbone interact. energy: 2.732 local terms energy: -195.120897 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: -86.400 (S_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: 179 Temperature: 1.300000 Total energy: -567.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.525259 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -123.816 Base-Backbone interact. energy: 1.144 local terms energy: -185.664084 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: -93.600 (S_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: 179 Temperature: 1.350000 Total energy: -555.635170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.035170 (E_RNA) where: Base-Base interactions energy: -292.564 where: short stacking energy: -111.043 Base-Backbone interact. energy: 1.241 local terms energy: -170.712134 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: -93.600 (S_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: 180 Temperature: 0.900000 Total energy: -993.225917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.225917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.625917 (E_RNA) where: Base-Base interactions energy: -613.665 where: short stacking energy: -250.897 Base-Backbone interact. energy: -0.122 local terms energy: -285.838872 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -997.727812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.727812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.127812 (E_RNA) where: Base-Base interactions energy: -649.749 where: short stacking energy: -242.583 Base-Backbone interact. energy: -1.303 local terms energy: -262.075449 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -921.832979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.832979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.232979 (E_RNA) where: Base-Base interactions energy: -574.122 where: short stacking energy: -212.484 Base-Backbone interact. energy: -1.519 local terms energy: -252.592267 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -915.879755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.879755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.279755 (E_RNA) where: Base-Base interactions energy: -563.994 where: short stacking energy: -214.601 Base-Backbone interact. energy: -1.889 local terms energy: -256.397059 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: -93.600 (S_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: 180 Temperature: 1.100000 Total energy: -852.256970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.256970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.056970 (E_RNA) where: Base-Base interactions energy: -545.760 where: short stacking energy: -232.097 Base-Backbone interact. energy: 1.212 local terms energy: -246.508419 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: -61.200 (S_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: 180 Temperature: 1.150000 Total energy: -691.153264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353264 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.642 local terms energy: -204.966697 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -658.459880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.459880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659880 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -157.523 Base-Backbone interact. energy: -1.533 local terms energy: -184.031029 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -633.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278917 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -149.236 Base-Backbone interact. energy: -1.111 local terms energy: -206.218768 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: -91.800 (S_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: 180 Temperature: 1.300000 Total energy: -558.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028234 (E_RNA) where: Base-Base interactions energy: -282.699 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.906 local terms energy: -181.422921 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: -93.600 (S_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: -563.855461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055461 (E_RNA) where: Base-Base interactions energy: -292.700 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.743 local terms energy: -178.612666 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: -91.800 (S_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: 181 Temperature: 0.900000 Total energy: -981.568929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.568929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.768929 (E_RNA) where: Base-Base interactions energy: -604.027 where: short stacking energy: -244.397 Base-Backbone interact. energy: 0.469 local terms energy: -286.211680 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -990.755279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.755279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.355279 (E_RNA) where: Base-Base interactions energy: -653.695 where: short stacking energy: -242.887 Base-Backbone interact. energy: -0.384 local terms energy: -250.276177 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -900.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.425140 (E_RNA) where: Base-Base interactions energy: -551.186 where: short stacking energy: -222.654 Base-Backbone interact. energy: -0.954 local terms energy: -254.285235 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -895.012049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.012049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.412049 (E_RNA) where: Base-Base interactions energy: -544.308 where: short stacking energy: -220.676 Base-Backbone interact. energy: -0.512 local terms energy: -256.591808 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -93.600 (S_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: 181 Temperature: 1.100000 Total energy: -844.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.212526 (E_RNA) where: Base-Base interactions energy: -520.941 where: short stacking energy: -209.253 Base-Backbone interact. energy: -0.428 local terms energy: -252.844223 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: -70.200 (S_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: 181 Temperature: 1.150000 Total energy: -714.613339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.613339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.813339 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.111 local terms energy: -216.992268 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -655.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343854 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -157.662 Base-Backbone interact. energy: 0.261 local terms energy: -196.182628 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -617.988962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.988962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188962 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -142.908 Base-Backbone interact. energy: 0.931 local terms energy: -198.377831 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: -91.800 (S_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: 181 Temperature: 1.300000 Total energy: -579.884346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.284346 (E_RNA) where: Base-Base interactions energy: -290.393 where: short stacking energy: -130.820 Base-Backbone interact. energy: 0.756 local terms energy: -196.647340 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: -93.600 (S_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: -572.280438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480438 (E_RNA) where: Base-Base interactions energy: -296.526 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.671 local terms energy: -183.283410 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: -91.800 (S_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: 182 Temperature: 0.900000 Total energy: -1012.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.310197 (E_RNA) where: Base-Base interactions energy: -639.802 where: short stacking energy: -254.008 Base-Backbone interact. energy: 0.116 local terms energy: -286.624466 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -957.793234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.793234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.993234 (E_RNA) where: Base-Base interactions energy: -595.162 where: short stacking energy: -238.093 Base-Backbone interact. energy: 0.217 local terms energy: -271.048788 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -923.503362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.703362 (E_RNA) where: Base-Base interactions energy: -559.985 where: short stacking energy: -235.392 Base-Backbone interact. energy: -1.974 local terms energy: -269.744112 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -919.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.904674 (E_RNA) where: Base-Base interactions energy: -562.827 where: short stacking energy: -232.836 Base-Backbone interact. energy: -1.155 local terms energy: -263.922638 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: -91.800 (S_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: 182 Temperature: 1.100000 Total energy: -845.837343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.837343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.037343 (E_RNA) where: Base-Base interactions energy: -535.287 where: short stacking energy: -227.174 Base-Backbone interact. energy: -2.447 local terms energy: -243.303395 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: -64.800 (S_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: 182 Temperature: 1.150000 Total energy: -702.409583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.409583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809583 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -170.243 Base-Backbone interact. energy: 1.357 local terms energy: -221.767985 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -681.273663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.273663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473663 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -151.007 Base-Backbone interact. energy: 2.115 local terms energy: -226.168057 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -650.893451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.893451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293451 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -150.161 Base-Backbone interact. energy: -1.402 local terms energy: -199.085607 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: -93.600 (S_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: 182 Temperature: 1.300000 Total energy: -598.484963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484963 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -154.905 Base-Backbone interact. energy: 0.317 local terms energy: -176.651552 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: -90.000 (S_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: -534.456807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.856807 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -128.106 Base-Backbone interact. energy: -1.020 local terms energy: -168.402888 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: -84.600 (S_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: 183 Temperature: 0.900000 Total energy: -1008.569743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.569743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.169743 (E_RNA) where: Base-Base interactions energy: -660.847 where: short stacking energy: -251.679 Base-Backbone interact. energy: 0.905 local terms energy: -262.227369 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: -86.400 (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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -984.732308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.732308 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -251.419 Base-Backbone interact. energy: -1.911 local terms energy: -278.865963 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -926.103757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.103757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.503757 (E_RNA) where: Base-Base interactions energy: -571.503 where: short stacking energy: -233.694 Base-Backbone interact. energy: -0.485 local terms energy: -260.515180 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -898.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.814738 (E_RNA) where: Base-Base interactions energy: -551.905 where: short stacking energy: -219.420 Base-Backbone interact. energy: -0.861 local terms energy: -257.048157 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: -88.200 (S_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: 183 Temperature: 1.100000 Total energy: -818.340496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.340496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.340496 (E_RNA) where: Base-Base interactions energy: -491.910 where: short stacking energy: -226.733 Base-Backbone interact. energy: 0.261 local terms energy: -254.690700 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -699.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154778 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -170.568 Base-Backbone interact. energy: 0.063 local terms energy: -212.204702 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -670.424585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624585 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.914 local terms energy: -190.780539 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -666.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613824 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.585 local terms energy: -215.267489 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -90.000 (S_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: 183 Temperature: 1.300000 Total energy: -568.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622207 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -120.320 Base-Backbone interact. energy: -1.192 local terms energy: -187.287573 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: -93.600 (S_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: -548.172064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772064 (E_RNA) where: Base-Base interactions energy: -298.397 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.684 local terms energy: -162.691359 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: -86.400 (S_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: 184 Temperature: 0.900000 Total energy: -1011.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.947058 (E_RNA) where: Base-Base interactions energy: -645.091 where: short stacking energy: -261.971 Base-Backbone interact. energy: -0.264 local terms energy: -276.591507 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: -90.000 (S_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: 184 Temperature: 0.950000 Total energy: -984.403013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.403013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.803013 (E_RNA) where: Base-Base interactions energy: -632.868 where: short stacking energy: -223.071 Base-Backbone interact. energy: 2.358 local terms energy: -269.292767 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. 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: -940.337631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.337631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.937631 (E_RNA) where: Base-Base interactions energy: -588.921 where: short stacking energy: -249.457 Base-Backbone interact. energy: 6.524 local terms energy: -271.540659 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -900.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.379141 (E_RNA) where: Base-Base interactions energy: -552.607 where: short stacking energy: -227.395 Base-Backbone interact. energy: -1.899 local terms energy: -255.873532 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: -90.000 (S_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: 184 Temperature: 1.100000 Total energy: -825.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.356462 (E_RNA) where: Base-Base interactions energy: -507.166 where: short stacking energy: -215.313 Base-Backbone interact. energy: -0.386 local terms energy: -245.804543 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -717.859214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.859214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.059214 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -183.331 Base-Backbone interact. energy: -1.162 local terms energy: -224.859686 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -691.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086499 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -153.101 Base-Backbone interact. energy: 0.139 local terms energy: -222.357711 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -91.800 (S_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: 184 Temperature: 1.250000 Total energy: -638.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511408 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.634 local terms energy: -187.414971 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: -91.800 (S_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: 184 Temperature: 1.300000 Total energy: -571.939906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339906 (E_RNA) where: Base-Base interactions energy: -301.055 where: short stacking energy: -116.551 Base-Backbone interact. energy: 0.413 local terms energy: -177.697362 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: -93.600 (S_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: -522.063031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.063031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263031 (E_RNA) where: Base-Base interactions energy: -257.545 where: short stacking energy: -99.924 Base-Backbone interact. energy: -1.493 local terms energy: -180.224983 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: -82.800 (S_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: 185 Temperature: 0.900000 Total energy: -1004.740929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.140929 (E_RNA) where: Base-Base interactions energy: -620.915 where: short stacking energy: -256.515 Base-Backbone interact. energy: -0.449 local terms energy: -289.777675 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -944.765195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.765195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.765195 (E_RNA) where: Base-Base interactions energy: -593.772 where: short stacking energy: -253.199 Base-Backbone interact. energy: 1.097 local terms energy: -262.089982 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -939.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.319714 (E_RNA) where: Base-Base interactions energy: -610.350 where: short stacking energy: -225.848 Base-Backbone interact. energy: -1.562 local terms energy: -243.407518 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -84.600 (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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -895.256555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.256555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.456555 (E_RNA) where: Base-Base interactions energy: -565.814 where: short stacking energy: -232.077 Base-Backbone interact. energy: -1.155 local terms energy: -236.487573 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: -91.800 (S_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: 185 Temperature: 1.100000 Total energy: -856.837467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.837467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.437467 (E_RNA) where: Base-Base interactions energy: -530.680 where: short stacking energy: -232.768 Base-Backbone interact. energy: -0.151 local terms energy: -257.606338 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -731.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.491362 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -173.037 Base-Backbone interact. energy: -1.550 local terms energy: -225.654417 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -717.058039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.058039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.858039 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -181.895 Base-Backbone interact. energy: -1.432 local terms energy: -193.480681 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: -88.200 (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: 185 Temperature: 1.250000 Total energy: -652.885181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.885181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285181 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -152.177 Base-Backbone interact. energy: 0.942 local terms energy: -195.623511 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: -93.600 (S_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: 185 Temperature: 1.300000 Total energy: -582.793796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193796 (E_RNA) where: Base-Base interactions energy: -299.594 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.726 local terms energy: -188.874128 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: -93.600 (S_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: -566.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191230 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -123.358 Base-Backbone interact. energy: 1.197 local terms energy: -205.770584 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: -90.000 (S_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: 186 Temperature: 0.900000 Total energy: -1004.149503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.149503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.349503 (E_RNA) where: Base-Base interactions energy: -628.973 where: short stacking energy: -264.632 Base-Backbone interact. energy: 1.119 local terms energy: -284.495132 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -943.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.568490 (E_RNA) where: Base-Base interactions energy: -586.505 where: short stacking energy: -237.041 Base-Backbone interact. energy: 0.038 local terms energy: -265.101363 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -951.070563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.070563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.670563 (E_RNA) where: Base-Base interactions energy: -610.750 where: short stacking energy: -234.970 Base-Backbone interact. energy: -2.327 local terms energy: -251.593798 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -911.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.167779 (E_RNA) where: Base-Base interactions energy: -560.475 where: short stacking energy: -224.428 Base-Backbone interact. energy: -2.592 local terms energy: -255.100179 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: -93.600 (S_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: 186 Temperature: 1.100000 Total energy: -838.509159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.509159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.109159 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -220.375 Base-Backbone interact. energy: 3.238 local terms energy: -255.780970 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -740.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.295273 (E_RNA) where: Base-Base interactions energy: -409.020 where: short stacking energy: -170.604 Base-Backbone interact. energy: -1.873 local terms energy: -239.401847 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -717.291030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.291030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.691030 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.782 local terms energy: -206.072071 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: -93.600 (S_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: 186 Temperature: 1.250000 Total energy: -646.318263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.318263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718263 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -165.040 Base-Backbone interact. energy: 0.463 local terms energy: -195.107210 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: -93.600 (S_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: 186 Temperature: 1.300000 Total energy: -587.829789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029789 (E_RNA) where: Base-Base interactions energy: -310.148 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.685 local terms energy: -186.566348 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: -91.800 (S_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: 186 Temperature: 1.350000 Total energy: -557.198257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.398257 (E_RNA) where: Base-Base interactions energy: -303.086 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.387 local terms energy: -161.924965 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: -91.800 (S_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: 187 Temperature: 0.900000 Total energy: -1017.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.730393 (E_RNA) where: Base-Base interactions energy: -622.963 where: short stacking energy: -257.368 Base-Backbone interact. energy: -1.834 local terms energy: -300.933169 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -977.677007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.677007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.277007 (E_RNA) where: Base-Base interactions energy: -619.758 where: short stacking energy: -240.688 Base-Backbone interact. energy: -0.472 local terms energy: -271.047209 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -919.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.700048 (E_RNA) where: Base-Base interactions energy: -561.098 where: short stacking energy: -213.591 Base-Backbone interact. energy: 4.784 local terms energy: -269.385990 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -918.841556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.241556 (E_RNA) where: Base-Base interactions energy: -568.637 where: short stacking energy: -200.969 Base-Backbone interact. energy: -1.623 local terms energy: -254.982039 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: -93.600 (S_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: 187 Temperature: 1.100000 Total energy: -853.584316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.584316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.184316 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -230.975 Base-Backbone interact. energy: -2.164 local terms energy: -261.924572 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -68.400 (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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -756.047286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.047286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.447286 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -179.835 Base-Backbone interact. energy: -2.298 local terms energy: -215.353075 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -715.023480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823480 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.556 local terms energy: -217.569295 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -623.235271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.235271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435271 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.053 local terms energy: -219.086143 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: -91.800 (S_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: 187 Temperature: 1.300000 Total energy: -615.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327451 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -156.386 Base-Backbone interact. energy: -1.374 local terms energy: -187.957665 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: -91.800 (S_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: 187 Temperature: 1.350000 Total energy: -561.932070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.132070 (E_RNA) where: Base-Base interactions energy: -290.184 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.574 local terms energy: -180.521952 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: -91.800 (S_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: 188 Temperature: 0.900000 Total energy: -993.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.152869 (E_RNA) where: Base-Base interactions energy: -608.531 where: short stacking energy: -259.680 Base-Backbone interact. energy: -1.363 local terms energy: -292.258953 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -991.691010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.691010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.091010 (E_RNA) where: Base-Base interactions energy: -626.787 where: short stacking energy: -244.809 Base-Backbone interact. energy: -0.306 local terms energy: -279.997952 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -914.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.496719 (E_RNA) where: Base-Base interactions energy: -560.827 where: short stacking energy: -211.723 Base-Backbone interact. energy: -2.067 local terms energy: -257.602286 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -910.524101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.524101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.724101 (E_RNA) where: Base-Base interactions energy: -558.139 where: short stacking energy: -221.927 Base-Backbone interact. energy: 1.602 local terms energy: -262.187146 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: -91.800 (S_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: 188 Temperature: 1.100000 Total energy: -874.441976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.441976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.441976 (E_RNA) where: Base-Base interactions energy: -549.122 where: short stacking energy: -215.970 Base-Backbone interact. energy: 1.544 local terms energy: -254.864029 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -767.633437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.633437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.033437 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -177.872 Base-Backbone interact. energy: 2.479 local terms energy: -238.264811 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -729.944787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.944787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.744787 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -187.001 Base-Backbone interact. energy: -0.976 local terms energy: -214.307355 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -665.581894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.581894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981894 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.546 local terms energy: -206.428415 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -648.821134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.821134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021134 (E_RNA) where: Base-Base interactions energy: -332.381 where: short stacking energy: -146.675 Base-Backbone interact. energy: 0.405 local terms energy: -225.045095 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: -91.800 (S_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: 188 Temperature: 1.350000 Total energy: -584.253116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.053116 (E_RNA) where: Base-Base interactions energy: -320.567 where: short stacking energy: -147.021 Base-Backbone interact. energy: 0.831 local terms energy: -176.317323 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: -88.200 (S_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: 189 Temperature: 0.900000 Total energy: -982.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.697706 (E_RNA) where: Base-Base interactions energy: -604.209 where: short stacking energy: -252.340 Base-Backbone interact. energy: -0.979 local terms energy: -283.510060 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -938.035287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.035287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.435287 (E_RNA) where: Base-Base interactions energy: -593.863 where: short stacking energy: -238.922 Base-Backbone interact. energy: -1.965 local terms energy: -248.606789 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: -93.600 (S_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: 189 Temperature: 1.000000 Total energy: -967.160911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.160911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.760911 (E_RNA) where: Base-Base interactions energy: -597.764 where: short stacking energy: -245.004 Base-Backbone interact. energy: -1.114 local terms energy: -281.883033 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -923.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.243755 (E_RNA) where: Base-Base interactions energy: -565.447 where: short stacking energy: -224.700 Base-Backbone interact. energy: 0.324 local terms energy: -265.120136 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -93.600 (S_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: 189 Temperature: 1.100000 Total energy: -803.331963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.331963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.331963 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -199.990 Base-Backbone interact. energy: -1.378 local terms energy: -249.680578 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -764.118616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.118616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.318616 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -192.105 Base-Backbone interact. energy: -1.181 local terms energy: -226.324724 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -708.674553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.674553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.674553 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -158.037 Base-Backbone interact. energy: 0.156 local terms energy: -204.225974 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: -81.000 (S_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: 189 Temperature: 1.250000 Total energy: -613.106123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.106123 (E_RNA) where: Base-Base interactions energy: -332.782 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.737 local terms energy: -189.586358 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: -90.000 (S_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: 189 Temperature: 1.300000 Total energy: -602.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478484 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -147.480 Base-Backbone interact. energy: 1.713 local terms energy: -203.081121 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: -91.800 (S_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: 189 Temperature: 1.350000 Total energy: -587.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.203103 (E_RNA) where: Base-Base interactions energy: -309.657 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.025 local terms energy: -185.521139 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: -91.800 (S_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: 190 Temperature: 0.900000 Total energy: -999.786271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.786271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.186271 (E_RNA) where: Base-Base interactions energy: -609.037 where: short stacking energy: -275.417 Base-Backbone interact. energy: -0.499 local terms energy: -296.649908 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -81.776 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -940.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.272122 (E_RNA) where: Base-Base interactions energy: -589.580 where: short stacking energy: -234.122 Base-Backbone interact. energy: -1.827 local terms energy: -255.865942 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: -93.600 (S_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: 190 Temperature: 1.000000 Total energy: -938.648443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.648443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.048443 (E_RNA) where: Base-Base interactions energy: -593.219 where: short stacking energy: -245.193 Base-Backbone interact. energy: -0.937 local terms energy: -259.893038 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -877.957191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.957191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.357191 (E_RNA) where: Base-Base interactions energy: -519.917 where: short stacking energy: -216.083 Base-Backbone interact. energy: 1.876 local terms energy: -266.316272 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -813.971334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.371334 (E_RNA) where: Base-Base interactions energy: -469.207 where: short stacking energy: -206.745 Base-Backbone interact. energy: 1.271 local terms energy: -252.434863 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -803.709462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.709462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.709462 (E_RNA) where: Base-Base interactions energy: -500.038 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.075 local terms energy: -230.596800 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -735.046741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.046741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.246741 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -187.416 Base-Backbone interact. energy: -1.478 local terms energy: -216.299611 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -91.800 (S_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: 190 Temperature: 1.250000 Total energy: -603.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.640248 (E_RNA) where: Base-Base interactions energy: -312.698 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.737 local terms energy: -202.204972 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -566.375041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.375041 (E_RNA) where: Base-Base interactions energy: -281.268 where: short stacking energy: -134.574 Base-Backbone interact. energy: -2.228 local terms energy: -192.879065 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -90.000 (S_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: 190 Temperature: 1.350000 Total energy: -582.196675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396675 (E_RNA) where: Base-Base interactions energy: -301.989 where: short stacking energy: -131.393 Base-Backbone interact. energy: 1.818 local terms energy: -190.226265 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: -91.800 (S_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: 191 Temperature: 0.900000 Total energy: -988.716927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.716927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.116927 (E_RNA) where: Base-Base interactions energy: -613.027 where: short stacking energy: -261.484 Base-Backbone interact. energy: -1.095 local terms energy: -280.995903 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -953.499501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.499501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.899501 (E_RNA) where: Base-Base interactions energy: -584.871 where: short stacking energy: -236.002 Base-Backbone interact. energy: -3.444 local terms energy: -271.584758 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -941.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.596777 (E_RNA) where: Base-Base interactions energy: -612.003 where: short stacking energy: -233.776 Base-Backbone interact. energy: -0.841 local terms energy: -242.752370 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -914.886840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.886840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.886840 (E_RNA) where: Base-Base interactions energy: -568.660 where: short stacking energy: -219.906 Base-Backbone interact. energy: -0.715 local terms energy: -255.511652 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -800.909907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.909907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.909907 (E_RNA) where: Base-Base interactions energy: -468.997 where: short stacking energy: -195.370 Base-Backbone interact. energy: -1.185 local terms energy: -240.728399 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -814.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.975086 (E_RNA) where: Base-Base interactions energy: -501.753 where: short stacking energy: -228.035 Base-Backbone interact. energy: -1.115 local terms energy: -240.107123 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -726.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.174756 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -179.946 Base-Backbone interact. energy: 0.043 local terms energy: -206.305086 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: -93.600 (S_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: 191 Temperature: 1.250000 Total energy: -597.306559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.506559 (E_RNA) where: Base-Base interactions energy: -292.827 where: short stacking energy: -126.136 Base-Backbone interact. energy: -1.746 local terms energy: -210.934331 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: -91.800 (S_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: 191 Temperature: 1.300000 Total energy: -590.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.969254 (E_RNA) where: Base-Base interactions energy: -305.942 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.115 local terms energy: -195.912274 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: -88.200 (S_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: 191 Temperature: 1.350000 Total energy: -568.791179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.991179 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -133.331 Base-Backbone interact. energy: -1.622 local terms energy: -184.107582 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: -91.800 (S_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: 192 Temperature: 0.900000 Total energy: -1009.606940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.606940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.006940 (E_RNA) where: Base-Base interactions energy: -615.693 where: short stacking energy: -249.491 Base-Backbone interact. energy: 0.616 local terms energy: -300.930196 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -929.346542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.346542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.746542 (E_RNA) where: Base-Base interactions energy: -578.663 where: short stacking energy: -230.353 Base-Backbone interact. energy: -1.707 local terms energy: -255.376915 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: -93.600 (S_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: 192 Temperature: 1.000000 Total energy: -918.906237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.906237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.506237 (E_RNA) where: Base-Base interactions energy: -559.317 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.516 local terms energy: -272.673250 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -912.055155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.055155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.255155 (E_RNA) where: Base-Base interactions energy: -563.639 where: short stacking energy: -228.668 Base-Backbone interact. energy: 0.802 local terms energy: -257.418086 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -91.800 (S_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: 192 Temperature: 1.100000 Total energy: -813.154218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.154218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.154218 (E_RNA) where: Base-Base interactions energy: -511.895 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.673 local terms energy: -228.586110 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -807.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.715956 (E_RNA) where: Base-Base interactions energy: -470.295 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.395 local terms energy: -245.025732 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -736.279629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.279629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.079629 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.698 local terms energy: -237.314421 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -605.165550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.565550 (E_RNA) where: Base-Base interactions energy: -308.034 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.277 local terms energy: -203.254636 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: -93.600 (S_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: 192 Temperature: 1.300000 Total energy: -569.515661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515661 (E_RNA) where: Base-Base interactions energy: -294.211 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.697 local terms energy: -184.607763 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: -90.000 (S_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: 192 Temperature: 1.350000 Total energy: -569.388781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388781 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -133.509 Base-Backbone interact. energy: 0.033 local terms energy: -177.571776 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: -90.000 (S_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: 193 Temperature: 0.900000 Total energy: -990.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.615641 (E_RNA) where: Base-Base interactions energy: -616.668 where: short stacking energy: -251.991 Base-Backbone interact. energy: -1.270 local terms energy: -280.677687 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -952.379547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.379547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.779547 (E_RNA) where: Base-Base interactions energy: -573.773 where: short stacking energy: -209.943 Base-Backbone interact. energy: -3.619 local terms energy: -281.387603 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -93.600 (S_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: 193 Temperature: 1.000000 Total energy: -918.340600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.340600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.940600 (E_RNA) where: Base-Base interactions energy: -561.599 where: short stacking energy: -242.447 Base-Backbone interact. energy: -0.850 local terms energy: -269.491842 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -903.034624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.034624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.234624 (E_RNA) where: Base-Base interactions energy: -578.946 where: short stacking energy: -230.020 Base-Backbone interact. energy: 0.864 local terms energy: -233.152607 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: -91.800 (S_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: 193 Temperature: 1.100000 Total energy: -829.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.485076 (E_RNA) where: Base-Base interactions energy: -496.924 where: short stacking energy: -215.525 Base-Backbone interact. energy: -0.997 local terms energy: -259.563799 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -816.972687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.972687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.572687 (E_RNA) where: Base-Base interactions energy: -489.206 where: short stacking energy: -221.011 Base-Backbone interact. energy: 0.059 local terms energy: -241.425658 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -715.187832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.387832 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.736 local terms energy: -208.019483 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -91.800 (S_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: 193 Temperature: 1.250000 Total energy: -596.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851578 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.445 local terms energy: -194.950984 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: -93.600 (S_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: 193 Temperature: 1.300000 Total energy: -573.788543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788543 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -124.399 Base-Backbone interact. energy: -1.028 local terms energy: -199.079661 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: -90.000 (S_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: 193 Temperature: 1.350000 Total energy: -550.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259026 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.154 local terms energy: -172.109799 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: -90.000 (S_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: 194 Temperature: 0.900000 Total energy: -984.112468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.112468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.512468 (E_RNA) where: Base-Base interactions energy: -600.537 where: short stacking energy: -243.400 Base-Backbone interact. energy: 0.382 local terms energy: -290.357030 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -919.867676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.867676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.267676 (E_RNA) where: Base-Base interactions energy: -558.563 where: short stacking energy: -230.965 Base-Backbone interact. energy: 0.326 local terms energy: -268.029916 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -931.515836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.515836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915836 (E_RNA) where: Base-Base interactions energy: -571.238 where: short stacking energy: -236.537 Base-Backbone interact. energy: -1.564 local terms energy: -265.114280 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -881.482494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.482494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.682494 (E_RNA) where: Base-Base interactions energy: -577.331 where: short stacking energy: -233.212 Base-Backbone interact. energy: 2.744 local terms energy: -224.096064 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: -82.800 (S_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: 194 Temperature: 1.100000 Total energy: -853.052173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.052173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.652173 (E_RNA) where: Base-Base interactions energy: -547.438 where: short stacking energy: -220.054 Base-Backbone interact. energy: -0.710 local terms energy: -236.504123 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -833.576810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.576810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.776810 (E_RNA) where: Base-Base interactions energy: -493.309 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.459 local terms energy: -248.008347 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -728.598639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.598639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798639 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.025 local terms energy: -219.415119 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -585.256580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256580 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -143.496 Base-Backbone interact. energy: -1.094 local terms energy: -175.134321 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: -90.000 (S_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: 194 Temperature: 1.300000 Total energy: -578.426728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626728 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -123.295 Base-Backbone interact. energy: -1.330 local terms energy: -186.764021 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: -91.800 (S_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: 194 Temperature: 1.350000 Total energy: -551.148870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.948870 (E_RNA) where: Base-Base interactions energy: -286.671 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.627 local terms energy: -184.651108 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: -79.200 (S_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: 195 Temperature: 0.900000 Total energy: -996.173703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.173703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.573703 (E_RNA) where: Base-Base interactions energy: -624.586 where: short stacking energy: -260.077 Base-Backbone interact. energy: -1.866 local terms energy: -276.122166 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -949.352885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.352885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.752885 (E_RNA) where: Base-Base interactions energy: -587.046 where: short stacking energy: -233.848 Base-Backbone interact. energy: -3.091 local terms energy: -265.616011 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -934.289163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.289163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.289163 (E_RNA) where: Base-Base interactions energy: -578.043 where: short stacking energy: -236.992 Base-Backbone interact. energy: -0.007 local terms energy: -266.238338 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -69.088 Dist. restrs. and SS energy: -90.000 (S_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: 195 Temperature: 1.050000 Total energy: -878.233084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.233084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833084 (E_RNA) where: Base-Base interactions energy: -534.133 where: short stacking energy: -222.629 Base-Backbone interact. energy: -1.978 local terms energy: -255.722051 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -829.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.705708 (E_RNA) where: Base-Base interactions energy: -511.682 where: short stacking energy: -216.727 Base-Backbone interact. energy: -1.774 local terms energy: -246.249052 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -843.071355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.071355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.471355 (E_RNA) where: Base-Base interactions energy: -502.528 where: short stacking energy: -203.431 Base-Backbone interact. energy: -0.221 local terms energy: -246.722097 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -697.162084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162084 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -172.652 Base-Backbone interact. energy: -1.478 local terms energy: -200.488218 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -653.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446825 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -132.855 Base-Backbone interact. energy: -1.531 local terms energy: -200.807238 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -595.191989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.591989 (E_RNA) where: Base-Base interactions energy: -299.455 where: short stacking energy: -123.514 Base-Backbone interact. energy: -1.263 local terms energy: -200.874296 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: -93.600 (S_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: 195 Temperature: 1.350000 Total energy: -551.719840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119840 (E_RNA) where: Base-Base interactions energy: -288.621 where: short stacking energy: -136.133 Base-Backbone interact. energy: 1.230 local terms energy: -170.727966 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: -93.600 (S_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: 196 Temperature: 0.900000 Total energy: -1020.268626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.268626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.668626 (E_RNA) where: Base-Base interactions energy: -643.684 where: short stacking energy: -264.227 Base-Backbone interact. energy: -0.745 local terms energy: -282.239267 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -962.468382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.468382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.868382 (E_RNA) where: Base-Base interactions energy: -601.042 where: short stacking energy: -253.074 Base-Backbone interact. energy: 1.142 local terms energy: -268.968653 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -916.760391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.760391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.760391 (E_RNA) where: Base-Base interactions energy: -571.709 where: short stacking energy: -236.282 Base-Backbone interact. energy: -0.399 local terms energy: -254.651596 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: -90.000 (S_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: 196 Temperature: 1.050000 Total energy: -867.114920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.114920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.714920 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -201.044 Base-Backbone interact. energy: -2.601 local terms energy: -242.451412 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -832.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.920248 (E_RNA) where: Base-Base interactions energy: -491.653 where: short stacking energy: -185.855 Base-Backbone interact. energy: 1.544 local terms energy: -248.811506 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -779.663905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.663905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.463905 (E_RNA) where: Base-Base interactions energy: -485.662 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.962 local terms energy: -222.839823 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -704.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876863 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -154.400 Base-Backbone interact. energy: -1.263 local terms energy: -214.814579 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -685.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504313 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -162.635 Base-Backbone interact. energy: -1.590 local terms energy: -202.352795 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: -82.800 (S_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: 196 Temperature: 1.300000 Total energy: -576.196635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196635 (E_RNA) where: Base-Base interactions energy: -306.348 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.721 local terms energy: -179.126975 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: -90.000 (S_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: 196 Temperature: 1.350000 Total energy: -543.937945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137945 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -121.857 Base-Backbone interact. energy: -1.085 local terms energy: -164.989717 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: -91.800 (S_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: 197 Temperature: 0.900000 Total energy: -1005.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.615683 (E_RNA) where: Base-Base interactions energy: -623.875 where: short stacking energy: -255.182 Base-Backbone interact. energy: -1.178 local terms energy: -286.562576 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -83.146 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -938.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.565348 (E_RNA) where: Base-Base interactions energy: -575.622 where: short stacking energy: -238.337 Base-Backbone interact. energy: 4.687 local terms energy: -275.630412 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -918.015759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.415759 (E_RNA) where: Base-Base interactions energy: -567.916 where: short stacking energy: -236.649 Base-Backbone interact. energy: -1.498 local terms energy: -255.001157 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -853.909953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.909953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.309953 (E_RNA) where: Base-Base interactions energy: -501.913 where: short stacking energy: -217.617 Base-Backbone interact. energy: 1.522 local terms energy: -259.918270 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: -93.600 (S_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: -796.203849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.803849 (E_RNA) where: Base-Base interactions energy: -461.328 where: short stacking energy: -209.697 Base-Backbone interact. energy: -1.101 local terms energy: -247.375340 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -690.752659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.752659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152659 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -167.363 Base-Backbone interact. energy: 1.781 local terms energy: -212.454216 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -804.676990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.676990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.676990 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -203.681 Base-Backbone interact. energy: 0.939 local terms energy: -234.239496 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -678.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622929 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -168.577 Base-Backbone interact. energy: 0.895 local terms energy: -198.935292 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -93.600 (S_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: 197 Temperature: 1.300000 Total energy: -571.280025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.480025 (E_RNA) where: Base-Base interactions energy: -291.022 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.778 local terms energy: -187.679649 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: -91.800 (S_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: 197 Temperature: 1.350000 Total energy: -547.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.424844 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.401 local terms energy: -152.439569 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: -93.600 (S_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: 198 Temperature: 0.900000 Total energy: -1020.503724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.503724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.903724 (E_RNA) where: Base-Base interactions energy: -624.447 where: short stacking energy: -255.989 Base-Backbone interact. energy: -1.440 local terms energy: -301.015880 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -951.614706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.614706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.014706 (E_RNA) where: Base-Base interactions energy: -573.892 where: short stacking energy: -230.401 Base-Backbone interact. energy: 0.618 local terms energy: -284.740421 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -901.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.126411 (E_RNA) where: Base-Base interactions energy: -553.131 where: short stacking energy: -221.760 Base-Backbone interact. energy: -2.858 local terms energy: -254.136987 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -91.800 (S_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: 198 Temperature: 1.050000 Total energy: -827.926015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.926015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.326015 (E_RNA) where: Base-Base interactions energy: -489.692 where: short stacking energy: -202.982 Base-Backbone interact. energy: -1.168 local terms energy: -243.465610 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: -93.600 (S_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: -780.994015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.994015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394015 (E_RNA) where: Base-Base interactions energy: -457.399 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.924 local terms energy: -238.070696 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -683.765017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.765017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965017 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -177.478 Base-Backbone interact. energy: 2.241 local terms energy: -204.144833 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -761.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.063607 (E_RNA) where: Base-Base interactions energy: -484.100 where: short stacking energy: -197.375 Base-Backbone interact. energy: 0.510 local terms energy: -205.472742 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. 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: -658.962814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.962814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962814 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -161.778 Base-Backbone interact. energy: -2.096 local terms energy: -202.260463 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: -90.000 (S_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: 198 Temperature: 1.300000 Total energy: -560.253012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.253012 (E_RNA) where: Base-Base interactions energy: -296.760 where: short stacking energy: -136.869 Base-Backbone interact. energy: -1.292 local terms energy: -172.200866 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: -90.000 (S_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: 198 Temperature: 1.350000 Total energy: -557.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.948921 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -130.395 Base-Backbone interact. energy: 2.943 local terms energy: -178.208401 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: -91.800 (S_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: 199 Temperature: 0.900000 Total energy: -996.753692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.753692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.153692 (E_RNA) where: Base-Base interactions energy: -619.779 where: short stacking energy: -263.247 Base-Backbone interact. energy: -1.005 local terms energy: -282.370146 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -971.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.932059 (E_RNA) where: Base-Base interactions energy: -618.769 where: short stacking energy: -246.046 Base-Backbone interact. energy: -1.892 local terms energy: -261.271109 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -889.641611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.641611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.841611 (E_RNA) where: Base-Base interactions energy: -534.713 where: short stacking energy: -200.137 Base-Backbone interact. energy: -2.401 local terms energy: -260.727824 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: -91.800 (S_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: 199 Temperature: 1.050000 Total energy: -826.872243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.872243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.072243 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -190.144 Base-Backbone interact. energy: -1.770 local terms energy: -236.435632 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -91.800 (S_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: -762.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.184402 (E_RNA) where: Base-Base interactions energy: -459.189 where: short stacking energy: -184.715 Base-Backbone interact. energy: -3.106 local terms energy: -213.889800 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -816.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.268234 (E_RNA) where: Base-Base interactions energy: -489.575 where: short stacking energy: -213.698 Base-Backbone interact. energy: -0.031 local terms energy: -261.662266 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -705.126854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526854 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.830 local terms energy: -206.432470 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -653.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.356945 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.286 local terms energy: -188.982499 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: -93.600 (S_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: 199 Temperature: 1.300000 Total energy: -576.961903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.161903 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.843 local terms energy: -182.491141 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: -91.800 (S_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: 199 Temperature: 1.350000 Total energy: -541.069918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.069918 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.691 local terms energy: -168.674735 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: -90.000 (S_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: 200 Temperature: 0.900000 Total energy: -994.503874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.503874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.903874 (E_RNA) where: Base-Base interactions energy: -608.683 where: short stacking energy: -250.657 Base-Backbone interact. energy: -0.247 local terms energy: -291.973981 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -974.528927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.728927 (E_RNA) where: Base-Base interactions energy: -607.389 where: short stacking energy: -238.198 Base-Backbone interact. energy: -4.069 local terms energy: -271.270546 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -910.146572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.146572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.346572 (E_RNA) where: Base-Base interactions energy: -533.094 where: short stacking energy: -216.230 Base-Backbone interact. energy: -1.605 local terms energy: -283.648143 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: -91.800 (S_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: 200 Temperature: 1.050000 Total energy: -876.379892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.379892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.379892 (E_RNA) where: Base-Base interactions energy: -542.740 where: short stacking energy: -209.752 Base-Backbone interact. energy: -1.451 local terms energy: -242.188677 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -90.000 (S_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: 200 Temperature: 1.100000 Total energy: -794.876577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.876577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.876577 (E_RNA) where: Base-Base interactions energy: -493.574 where: short stacking energy: -202.298 Base-Backbone interact. energy: -1.040 local terms energy: -228.262344 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: -72.000 (S_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: -716.249437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.249437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.649437 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -189.545 Base-Backbone interact. energy: -0.717 local terms energy: -229.314707 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -697.553800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.553800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953800 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -176.988 Base-Backbone interact. energy: -1.193 local terms energy: -199.060589 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -647.526471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.526471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526471 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.475 local terms energy: -201.476292 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: -90.000 (S_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: 200 Temperature: 1.300000 Total energy: -582.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438840 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -163.647 Base-Backbone interact. energy: 1.204 local terms energy: -180.055763 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: -93.600 (S_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: -536.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456055 (E_RNA) where: Base-Base interactions energy: -276.464 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.978 local terms energy: -178.013760 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: -81.000 (S_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: 201 Temperature: 0.900000 Total energy: -1004.398606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.398606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.798606 (E_RNA) where: Base-Base interactions energy: -628.955 where: short stacking energy: -262.460 Base-Backbone interact. energy: -0.457 local terms energy: -281.385717 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -970.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.725963 (E_RNA) where: Base-Base interactions energy: -613.613 where: short stacking energy: -247.664 Base-Backbone interact. energy: -0.884 local terms energy: -262.229046 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -898.974933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.974933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.174933 (E_RNA) where: Base-Base interactions energy: -551.793 where: short stacking energy: -218.118 Base-Backbone interact. energy: -0.780 local terms energy: -254.601917 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: -91.800 (S_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: 201 Temperature: 1.050000 Total energy: -902.840806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.840806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.240806 (E_RNA) where: Base-Base interactions energy: -551.216 where: short stacking energy: -225.256 Base-Backbone interact. energy: -0.415 local terms energy: -257.609712 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: -93.600 (S_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: 201 Temperature: 1.100000 Total energy: -819.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.251013 (E_RNA) where: Base-Base interactions energy: -498.135 where: short stacking energy: -216.534 Base-Backbone interact. energy: -0.313 local terms energy: -248.803172 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: -72.000 (S_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: -715.837854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.837854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437854 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -185.143 Base-Backbone interact. energy: 1.116 local terms energy: -227.502272 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: -86.400 (S_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: 201 Temperature: 1.200000 Total energy: -695.507005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.507005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307005 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -165.073 Base-Backbone interact. energy: -1.078 local terms energy: -206.717658 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: -88.200 (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: 201 Temperature: 1.250000 Total energy: -602.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496191 (E_RNA) where: Base-Base interactions energy: -302.394 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.500 local terms energy: -207.602138 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: -91.800 (S_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: 201 Temperature: 1.300000 Total energy: -626.579431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.579431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.379431 (E_RNA) where: Base-Base interactions energy: -332.106 where: short stacking energy: -128.012 Base-Backbone interact. energy: -1.356 local terms energy: -204.917284 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: -88.200 (S_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: -540.594304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.594304 (E_RNA) where: Base-Base interactions energy: -284.202 where: short stacking energy: -117.325 Base-Backbone interact. energy: 0.870 local terms energy: -167.261747 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: -90.000 (S_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: 202 Temperature: 0.900000 Total energy: -1037.246105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.246105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.646105 (E_RNA) where: Base-Base interactions energy: -637.089 where: short stacking energy: -249.425 Base-Backbone interact. energy: -2.489 local terms energy: -304.068272 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -974.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.865694 (E_RNA) where: Base-Base interactions energy: -591.296 where: short stacking energy: -244.376 Base-Backbone interact. energy: -1.375 local terms energy: -288.195101 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: -93.600 (S_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: 202 Temperature: 1.000000 Total energy: -896.317889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.317889 (E_RNA) where: Base-Base interactions energy: -549.199 where: short stacking energy: -213.926 Base-Backbone interact. energy: -2.528 local terms energy: -254.590485 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -871.637006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.037006 (E_RNA) where: Base-Base interactions energy: -538.790 where: short stacking energy: -227.317 Base-Backbone interact. energy: -1.279 local terms energy: -237.967869 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: -93.600 (S_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: 202 Temperature: 1.100000 Total energy: -783.223434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.223434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.423434 (E_RNA) where: Base-Base interactions energy: -454.351 where: short stacking energy: -179.386 Base-Backbone interact. energy: -1.520 local terms energy: -235.552720 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -781.616230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.616230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.416230 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -217.737 Base-Backbone interact. energy: -0.475 local terms energy: -231.189874 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -708.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.965784 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.818 local terms energy: -211.413235 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -592.367969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367969 (E_RNA) where: Base-Base interactions energy: -313.015 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.987 local terms energy: -188.366008 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: -90.000 (S_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: 202 Temperature: 1.300000 Total energy: -641.994070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.994070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194070 (E_RNA) where: Base-Base interactions energy: -333.988 where: short stacking energy: -151.506 Base-Backbone interact. energy: -1.218 local terms energy: -223.987777 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: -82.800 (S_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: 202 Temperature: 1.350000 Total energy: -552.300145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.700145 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -127.119 Base-Backbone interact. energy: 0.681 local terms energy: -154.448908 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: -93.600 (S_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: 203 Temperature: 0.900000 Total energy: -1007.102556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.102556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.302556 (E_RNA) where: Base-Base interactions energy: -621.687 where: short stacking energy: -250.048 Base-Backbone interact. energy: -0.461 local terms energy: -293.154746 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -967.100841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.100841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.300841 (E_RNA) where: Base-Base interactions energy: -582.546 where: short stacking energy: -239.199 Base-Backbone interact. energy: -0.445 local terms energy: -292.310170 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: -91.800 (S_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: 203 Temperature: 1.000000 Total energy: -882.101794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.101794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.301794 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -220.919 Base-Backbone interact. energy: -4.097 local terms energy: -266.345321 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -877.383444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.783444 (E_RNA) where: Base-Base interactions energy: -541.150 where: short stacking energy: -216.024 Base-Backbone interact. energy: -2.497 local terms energy: -240.136802 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: -93.600 (S_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: 203 Temperature: 1.100000 Total energy: -790.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.936944 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.112 local terms energy: -227.326842 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -752.655040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.655040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.255040 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -211.721 Base-Backbone interact. energy: -1.171 local terms energy: -213.310610 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -776.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.731374 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -176.850 Base-Backbone interact. energy: -0.277 local terms energy: -246.649512 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -623.886860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.886860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286860 (E_RNA) where: Base-Base interactions energy: -327.666 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.641 local terms energy: -201.979761 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: -93.600 (S_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: 203 Temperature: 1.300000 Total energy: -569.239060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.239060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439060 (E_RNA) where: Base-Base interactions energy: -290.548 where: short stacking energy: -135.500 Base-Backbone interact. energy: -1.254 local terms energy: -185.637249 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: -91.800 (S_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: 203 Temperature: 1.350000 Total energy: -613.598743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.598743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.998743 (E_RNA) where: Base-Base interactions energy: -333.433 where: short stacking energy: -140.386 Base-Backbone interact. energy: -1.401 local terms energy: -185.164395 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: -93.600 (S_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: 204 Temperature: 0.900000 Total energy: -988.906424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.906424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.306424 (E_RNA) where: Base-Base interactions energy: -613.548 where: short stacking energy: -255.858 Base-Backbone interact. energy: -1.675 local terms energy: -280.084258 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -945.984122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.984122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.384122 (E_RNA) where: Base-Base interactions energy: -586.522 where: short stacking energy: -238.353 Base-Backbone interact. energy: -0.602 local terms energy: -265.260442 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -890.158212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.158212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.558212 (E_RNA) where: Base-Base interactions energy: -552.513 where: short stacking energy: -205.803 Base-Backbone interact. energy: -1.474 local terms energy: -242.570741 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -833.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.132936 (E_RNA) where: Base-Base interactions energy: -492.400 where: short stacking energy: -207.324 Base-Backbone interact. energy: 0.264 local terms energy: -249.997236 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: -91.800 (S_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: -805.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.981610 (E_RNA) where: Base-Base interactions energy: -491.131 where: short stacking energy: -181.457 Base-Backbone interact. energy: -1.745 local terms energy: -219.105949 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -789.785592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.785592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.785592 (E_RNA) where: Base-Base interactions energy: -474.297 where: short stacking energy: -191.598 Base-Backbone interact. energy: -1.994 local terms energy: -223.494671 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -768.542986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.542986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.942986 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -202.827 Base-Backbone interact. energy: 2.076 local terms energy: -198.345843 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -598.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555927 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -142.035 Base-Backbone interact. energy: 5.871 local terms energy: -179.738791 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: -93.600 (S_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: 204 Temperature: 1.300000 Total energy: -578.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473748 (E_RNA) where: Base-Base interactions energy: -320.345 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.986 local terms energy: -165.142465 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: -91.800 (S_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: 204 Temperature: 1.350000 Total energy: -568.700494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.900494 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.810 local terms energy: -188.702152 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: -82.800 (S_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: 205 Temperature: 0.900000 Total energy: -1007.006689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.006689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.406689 (E_RNA) where: Base-Base interactions energy: -634.256 where: short stacking energy: -260.153 Base-Backbone interact. energy: 0.481 local terms energy: -279.631841 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -915.885114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.885114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.285114 (E_RNA) where: Base-Base interactions energy: -573.900 where: short stacking energy: -221.577 Base-Backbone interact. energy: 4.079 local terms energy: -252.464567 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -940.274109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.274109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.674109 (E_RNA) where: Base-Base interactions energy: -594.335 where: short stacking energy: -241.413 Base-Backbone interact. energy: -1.495 local terms energy: -250.843575 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -844.515081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.515081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.515081 (E_RNA) where: Base-Base interactions energy: -515.919 where: short stacking energy: -186.498 Base-Backbone interact. energy: 0.527 local terms energy: -239.122303 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -827.565963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.565963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.565963 (E_RNA) where: Base-Base interactions energy: -483.590 where: short stacking energy: -203.705 Base-Backbone interact. energy: -0.896 local terms energy: -253.080138 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -799.516432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.516432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.716432 (E_RNA) where: Base-Base interactions energy: -463.775 where: short stacking energy: -192.047 Base-Backbone interact. energy: 0.756 local terms energy: -244.697562 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -765.987231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.987231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.187231 (E_RNA) where: Base-Base interactions energy: -460.422 where: short stacking energy: -182.347 Base-Backbone interact. energy: 2.096 local terms energy: -215.860548 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: -91.800 (S_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: 205 Temperature: 1.250000 Total energy: -579.328341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928341 (E_RNA) where: Base-Base interactions energy: -296.100 where: short stacking energy: -139.591 Base-Backbone interact. energy: 0.988 local terms energy: -197.816518 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: -86.400 (S_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: 205 Temperature: 1.300000 Total energy: -561.894089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.894089 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.622 local terms energy: -186.289500 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: -90.000 (S_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: 205 Temperature: 1.350000 Total energy: -549.322175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.322175 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -124.204 Base-Backbone interact. energy: 0.871 local terms energy: -193.802223 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: -81.000 (S_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: 206 Temperature: 0.900000 Total energy: -997.139599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.139599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.539599 (E_RNA) where: Base-Base interactions energy: -606.472 where: short stacking energy: -260.579 Base-Backbone interact. energy: -0.242 local terms energy: -296.825868 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -933.137470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.137470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.337470 (E_RNA) where: Base-Base interactions energy: -580.565 where: short stacking energy: -228.187 Base-Backbone interact. energy: -2.496 local terms energy: -258.276790 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -946.010924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.010924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.210924 (E_RNA) where: Base-Base interactions energy: -602.935 where: short stacking energy: -239.655 Base-Backbone interact. energy: 2.158 local terms energy: -253.433098 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -851.535245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.535245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.535245 (E_RNA) where: Base-Base interactions energy: -513.074 where: short stacking energy: -207.770 Base-Backbone interact. energy: -0.886 local terms energy: -247.575276 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: -90.000 (S_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: 206 Temperature: 1.100000 Total energy: -832.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.612288 (E_RNA) where: Base-Base interactions energy: -480.183 where: short stacking energy: -203.017 Base-Backbone interact. energy: -0.435 local terms energy: -259.994386 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -782.077327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.077327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.077327 (E_RNA) where: Base-Base interactions energy: -454.717 where: short stacking energy: -197.699 Base-Backbone interact. energy: -1.154 local terms energy: -236.206343 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -729.507336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.507336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.707336 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -185.812 Base-Backbone interact. energy: 5.643 local terms energy: -222.259190 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: -91.800 (S_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: 206 Temperature: 1.250000 Total energy: -572.446803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.846803 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.284 local terms energy: -197.086516 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -84.600 (S_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: 206 Temperature: 1.300000 Total energy: -580.812148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.212148 (E_RNA) where: Base-Base interactions energy: -292.208 where: short stacking energy: -125.386 Base-Backbone interact. energy: 0.237 local terms energy: -195.240898 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -535.404935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.404935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004935 (E_RNA) where: Base-Base interactions energy: -280.484 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.223 local terms energy: -168.298194 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: -86.400 (S_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: 207 Temperature: 0.900000 Total energy: -1002.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.823330 (E_RNA) where: Base-Base interactions energy: -603.259 where: short stacking energy: -269.913 Base-Backbone interact. energy: -2.107 local terms energy: -303.457132 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -932.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.022479 (E_RNA) where: Base-Base interactions energy: -561.005 where: short stacking energy: -225.519 Base-Backbone interact. energy: -3.411 local terms energy: -274.606596 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -893.792639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.792639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.992639 (E_RNA) where: Base-Base interactions energy: -550.108 where: short stacking energy: -221.353 Base-Backbone interact. energy: -0.957 local terms energy: -250.927605 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -858.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.423182 (E_RNA) where: Base-Base interactions energy: -510.230 where: short stacking energy: -211.831 Base-Backbone interact. energy: -3.025 local terms energy: -255.167723 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: -90.000 (S_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: 207 Temperature: 1.100000 Total energy: -847.375050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.375050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.575050 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -219.371 Base-Backbone interact. energy: -0.574 local terms energy: -263.025739 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -783.364390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.364390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.564390 (E_RNA) where: Base-Base interactions energy: -455.329 where: short stacking energy: -198.074 Base-Backbone interact. energy: 0.814 local terms energy: -237.048656 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -786.585723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.585723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.585723 (E_RNA) where: Base-Base interactions energy: -473.620 where: short stacking energy: -199.384 Base-Backbone interact. energy: 0.101 local terms energy: -223.066983 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -622.986214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.986214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186214 (E_RNA) where: Base-Base interactions energy: -309.334 where: short stacking energy: -142.004 Base-Backbone interact. energy: -1.648 local terms energy: -220.204277 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: -91.800 (S_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: -582.212733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.412733 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.921 local terms energy: -204.577967 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -499.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.847383 (E_RNA) where: Base-Base interactions energy: -234.945 where: short stacking energy: -106.880 Base-Backbone interact. energy: 1.293 local terms energy: -185.195980 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: -81.000 (S_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: 208 Temperature: 0.900000 Total energy: -1005.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.131252 (E_RNA) where: Base-Base interactions energy: -625.807 where: short stacking energy: -266.313 Base-Backbone interact. energy: -0.539 local terms energy: -285.785278 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -934.385443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.385443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.785443 (E_RNA) where: Base-Base interactions energy: -584.040 where: short stacking energy: -222.883 Base-Backbone interact. energy: -0.392 local terms energy: -256.354208 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -877.105979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.105979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.505979 (E_RNA) where: Base-Base interactions energy: -543.794 where: short stacking energy: -217.883 Base-Backbone interact. energy: -0.463 local terms energy: -239.248744 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -889.407576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.407576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.607576 (E_RNA) where: Base-Base interactions energy: -562.930 where: short stacking energy: -228.080 Base-Backbone interact. energy: 1.075 local terms energy: -235.752828 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: -91.800 (S_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: 208 Temperature: 1.100000 Total energy: -901.751973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.751973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.951973 (E_RNA) where: Base-Base interactions energy: -547.161 where: short stacking energy: -207.545 Base-Backbone interact. energy: -1.199 local terms energy: -261.591947 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -768.072763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.072763 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -187.696 Base-Backbone interact. energy: 1.189 local terms energy: -238.415432 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -661.618088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.618088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018088 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -194.438 Base-Backbone interact. energy: -1.018 local terms energy: -191.849154 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: -93.600 (S_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: 208 Temperature: 1.250000 Total energy: -737.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.261953 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.361 local terms energy: -216.078488 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -566.047821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247821 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -135.451 Base-Backbone interact. energy: 0.008 local terms energy: -170.417014 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: -91.800 (S_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: -578.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874340 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -149.219 Base-Backbone interact. energy: 0.446 local terms energy: -195.562241 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: -84.600 (S_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: 209 Temperature: 0.900000 Total energy: -1004.096859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.096859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.496859 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -259.423 Base-Backbone interact. energy: -2.203 local terms energy: -286.569810 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -956.075015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.075015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.275015 (E_RNA) where: Base-Base interactions energy: -594.375 where: short stacking energy: -245.740 Base-Backbone interact. energy: -1.550 local terms energy: -268.350014 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -902.414187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.414187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.814187 (E_RNA) where: Base-Base interactions energy: -552.228 where: short stacking energy: -223.266 Base-Backbone interact. energy: 0.132 local terms energy: -256.718822 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -905.179367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.179367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.579367 (E_RNA) where: Base-Base interactions energy: -545.021 where: short stacking energy: -207.234 Base-Backbone interact. energy: -0.957 local terms energy: -265.602001 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: -93.600 (S_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: 209 Temperature: 1.100000 Total energy: -869.872661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.872661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.872661 (E_RNA) where: Base-Base interactions energy: -506.948 where: short stacking energy: -215.055 Base-Backbone interact. energy: -1.166 local terms energy: -271.759103 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -786.461412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.461412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.661412 (E_RNA) where: Base-Base interactions energy: -474.197 where: short stacking energy: -204.762 Base-Backbone interact. energy: -1.128 local terms energy: -219.336309 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -658.615516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615516 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -157.291 Base-Backbone interact. energy: 2.879 local terms energy: -219.415708 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -90.000 (S_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: 209 Temperature: 1.250000 Total energy: -715.448886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.448886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.648886 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -164.788 Base-Backbone interact. energy: 0.749 local terms energy: -214.499003 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: -91.800 (S_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: -593.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615985 (E_RNA) where: Base-Base interactions energy: -322.121 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.959 local terms energy: -180.536354 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: -90.000 (S_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: -549.203011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.603011 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -108.558 Base-Backbone interact. energy: 1.888 local terms energy: -193.119488 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: -93.600 (S_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: 210 Temperature: 0.900000 Total energy: -1003.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.042725 (E_RNA) where: Base-Base interactions energy: -633.779 where: short stacking energy: -270.636 Base-Backbone interact. energy: -1.418 local terms energy: -274.845629 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -956.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.619942 (E_RNA) where: Base-Base interactions energy: -585.452 where: short stacking energy: -243.217 Base-Backbone interact. energy: -1.105 local terms energy: -278.062905 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -91.800 (S_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: 210 Temperature: 1.000000 Total energy: -903.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.425644 (E_RNA) where: Base-Base interactions energy: -546.441 where: short stacking energy: -214.038 Base-Backbone interact. energy: -1.665 local terms energy: -261.319479 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -892.212813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.212813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.612813 (E_RNA) where: Base-Base interactions energy: -544.007 where: short stacking energy: -218.218 Base-Backbone interact. energy: -2.090 local terms energy: -252.515364 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: -93.600 (S_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: 210 Temperature: 1.100000 Total energy: -859.134721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.134721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934721 (E_RNA) where: Base-Base interactions energy: -507.234 where: short stacking energy: -232.133 Base-Backbone interact. energy: -1.017 local terms energy: -262.683445 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -768.981570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.981570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.781570 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -177.224 Base-Backbone interact. energy: 3.852 local terms energy: -241.072737 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -727.821892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021892 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.853 local terms energy: -204.314297 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -634.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.868745 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -152.787 Base-Backbone interact. energy: 0.016 local terms energy: -217.713894 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -597.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553681 (E_RNA) where: Base-Base interactions energy: -310.179 where: short stacking energy: -141.781 Base-Backbone interact. energy: -1.613 local terms energy: -193.761983 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: -91.800 (S_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: 210 Temperature: 1.350000 Total energy: -522.474505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.474505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.674505 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.872 local terms energy: -186.829173 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: -82.800 (S_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: 211 Temperature: 0.900000 Total energy: -1006.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.747216 (E_RNA) where: Base-Base interactions energy: -616.128 where: short stacking energy: -261.295 Base-Backbone interact. energy: -1.223 local terms energy: -295.396467 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -961.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.867403 (E_RNA) where: Base-Base interactions energy: -594.059 where: short stacking energy: -241.966 Base-Backbone interact. energy: -1.846 local terms energy: -275.962299 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -76.568 Dist. restrs. and SS energy: -90.000 (S_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: 211 Temperature: 1.000000 Total energy: -905.159578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.359578 (E_RNA) where: Base-Base interactions energy: -564.360 where: short stacking energy: -228.713 Base-Backbone interact. energy: -0.082 local terms energy: -248.917698 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: -91.800 (S_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: 211 Temperature: 1.050000 Total energy: -883.940605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.940605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.740605 (E_RNA) where: Base-Base interactions energy: -546.289 where: short stacking energy: -220.413 Base-Backbone interact. energy: -0.889 local terms energy: -248.563205 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: -88.200 (S_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: 211 Temperature: 1.100000 Total energy: -860.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.537645 (E_RNA) where: Base-Base interactions energy: -521.037 where: short stacking energy: -205.115 Base-Backbone interact. energy: -0.332 local terms energy: -249.168402 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -743.320174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.520174 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.706 local terms energy: -221.772086 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -758.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.837729 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -183.850 Base-Backbone interact. energy: -1.644 local terms energy: -221.914640 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -641.851507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.851507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651507 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.518 local terms energy: -208.301191 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -576.661268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.061268 (E_RNA) where: Base-Base interactions energy: -291.722 where: short stacking energy: -132.956 Base-Backbone interact. energy: -2.316 local terms energy: -189.023570 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: -93.600 (S_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: 211 Temperature: 1.350000 Total energy: -522.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555041 (E_RNA) where: Base-Base interactions energy: -267.311 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.017 local terms energy: -169.227447 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: -86.400 (S_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: 212 Temperature: 0.900000 Total energy: -997.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.124848 (E_RNA) where: Base-Base interactions energy: -623.680 where: short stacking energy: -259.653 Base-Backbone interact. energy: 1.419 local terms energy: -281.863196 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -957.765690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.765690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.165690 (E_RNA) where: Base-Base interactions energy: -584.705 where: short stacking energy: -235.166 Base-Backbone interact. energy: 1.028 local terms energy: -280.488782 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: -93.600 (S_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: 212 Temperature: 1.000000 Total energy: -880.078055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.078055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.278055 (E_RNA) where: Base-Base interactions energy: -525.283 where: short stacking energy: -229.231 Base-Backbone interact. energy: -0.054 local terms energy: -262.941282 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -91.800 (S_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: 212 Temperature: 1.050000 Total energy: -904.541785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.541785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.941785 (E_RNA) where: Base-Base interactions energy: -573.875 where: short stacking energy: -238.365 Base-Backbone interact. energy: -1.188 local terms energy: -235.878060 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -864.605542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.605542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.005542 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -208.307 Base-Backbone interact. energy: -1.329 local terms energy: -241.684708 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -737.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.706783 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -179.877 Base-Backbone interact. energy: -0.050 local terms energy: -223.199679 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -752.740275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.740275 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -194.830 Base-Backbone interact. energy: -1.634 local terms energy: -214.823777 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -595.338168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538168 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -142.790 Base-Backbone interact. energy: -1.611 local terms energy: -202.695455 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: -91.800 (S_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: -559.097027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297027 (E_RNA) where: Base-Base interactions energy: -311.491 where: short stacking energy: -134.878 Base-Backbone interact. energy: -1.934 local terms energy: -153.872633 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: -91.800 (S_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: 212 Temperature: 1.350000 Total energy: -523.095087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.895087 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -112.388 Base-Backbone interact. energy: 2.904 local terms energy: -173.187199 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: -88.200 (S_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: 213 Temperature: 0.900000 Total energy: -999.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.917159 (E_RNA) where: Base-Base interactions energy: -614.915 where: short stacking energy: -246.950 Base-Backbone interact. energy: -0.191 local terms energy: -290.811548 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -952.162266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.162266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.562266 (E_RNA) where: Base-Base interactions energy: -586.238 where: short stacking energy: -236.574 Base-Backbone interact. energy: -1.635 local terms energy: -270.689830 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: -93.600 (S_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: 213 Temperature: 1.000000 Total energy: -882.669605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.669605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.669605 (E_RNA) where: Base-Base interactions energy: -545.925 where: short stacking energy: -206.291 Base-Backbone interact. energy: 3.440 local terms energy: -250.184591 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: -90.000 (S_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: 213 Temperature: 1.050000 Total energy: -895.890694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.890694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.090694 (E_RNA) where: Base-Base interactions energy: -548.235 where: short stacking energy: -225.949 Base-Backbone interact. energy: -0.269 local terms energy: -255.586589 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -847.236371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.236371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.636371 (E_RNA) where: Base-Base interactions energy: -516.407 where: short stacking energy: -212.007 Base-Backbone interact. energy: -1.264 local terms energy: -235.965802 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -744.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.406500 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -200.322 Base-Backbone interact. energy: -0.411 local terms energy: -203.302129 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -732.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.505153 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.325 local terms energy: -223.998706 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -90.000 (S_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: 213 Temperature: 1.250000 Total energy: -595.934263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.534263 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.879 local terms energy: -190.863517 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: -86.400 (S_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: 213 Temperature: 1.300000 Total energy: -598.629224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629224 (E_RNA) where: Base-Base interactions energy: -310.642 where: short stacking energy: -145.251 Base-Backbone interact. energy: -1.130 local terms energy: -196.857229 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: -90.000 (S_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: 213 Temperature: 1.350000 Total energy: -542.183016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783016 (E_RNA) where: Base-Base interactions energy: -284.279 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.342 local terms energy: -171.162335 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: -86.400 (S_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: 214 Temperature: 0.900000 Total energy: -1009.834299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.834299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.234299 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -248.303 Base-Backbone interact. energy: -0.277 local terms energy: -283.706734 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -80.046 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -951.976888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.976888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.176888 (E_RNA) where: Base-Base interactions energy: -590.033 where: short stacking energy: -225.415 Base-Backbone interact. energy: -1.431 local terms energy: -268.712887 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -66.793 Dist. restrs. and SS energy: -91.800 (S_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: 214 Temperature: 1.000000 Total energy: -917.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.009499 (E_RNA) where: Base-Base interactions energy: -556.366 where: short stacking energy: -236.486 Base-Backbone interact. energy: -1.519 local terms energy: -268.124278 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -91.800 (S_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: -842.835717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.835717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.235717 (E_RNA) where: Base-Base interactions energy: -505.528 where: short stacking energy: -233.835 Base-Backbone interact. energy: -0.740 local terms energy: -242.967997 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -838.655223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.655223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.055223 (E_RNA) where: Base-Base interactions energy: -514.769 where: short stacking energy: -203.065 Base-Backbone interact. energy: -2.103 local terms energy: -228.183796 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -709.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599838 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -169.099 Base-Backbone interact. energy: 0.190 local terms energy: -194.164618 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -760.551617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.551617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.951617 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -193.353 Base-Backbone interact. energy: -0.071 local terms energy: -243.067825 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -93.600 (S_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: 214 Temperature: 1.250000 Total energy: -669.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831849 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -154.797 Base-Backbone interact. energy: -2.028 local terms energy: -186.676986 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: -93.600 (S_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: 214 Temperature: 1.300000 Total energy: -540.644381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044381 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -98.170 Base-Backbone interact. energy: 3.822 local terms energy: -181.503365 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: -93.600 (S_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: -561.683802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083802 (E_RNA) where: Base-Base interactions energy: -278.440 where: short stacking energy: -127.135 Base-Backbone interact. energy: -1.456 local terms energy: -188.187904 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: -93.600 (S_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: 215 Temperature: 0.900000 Total energy: -1005.929839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.929839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.329839 (E_RNA) where: Base-Base interactions energy: -639.807 where: short stacking energy: -260.301 Base-Backbone interact. energy: -0.974 local terms energy: -271.548041 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -950.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.959441 (E_RNA) where: Base-Base interactions energy: -585.857 where: short stacking energy: -232.504 Base-Backbone interact. energy: 0.032 local terms energy: -273.134746 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: -91.800 (S_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: -921.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.808031 (E_RNA) where: Base-Base interactions energy: -569.042 where: short stacking energy: -224.378 Base-Backbone interact. energy: -0.908 local terms energy: -257.857855 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -866.648879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.648879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.048879 (E_RNA) where: Base-Base interactions energy: -533.752 where: short stacking energy: -203.213 Base-Backbone interact. energy: 0.523 local terms energy: -239.819811 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: -93.600 (S_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: 215 Temperature: 1.100000 Total energy: -784.040632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.040632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.440632 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.881 local terms energy: -236.913823 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -756.670413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.670413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.670413 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -196.152 Base-Backbone interact. energy: -0.397 local terms energy: -224.300396 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -717.249673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.249673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.649673 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.800 local terms energy: -208.539848 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: -93.600 (S_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: -650.971780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.971780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171780 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.161 local terms energy: -202.763392 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: -82.800 (S_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: -566.993845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.793845 (E_RNA) where: Base-Base interactions energy: -298.756 where: short stacking energy: -131.704 Base-Backbone interact. energy: -1.160 local terms energy: -178.877935 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: -88.200 (S_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: -549.261325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461325 (E_RNA) where: Base-Base interactions energy: -287.595 where: short stacking energy: -127.667 Base-Backbone interact. energy: 0.112 local terms energy: -169.978830 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: -91.800 (S_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: 216 Temperature: 0.900000 Total energy: -1012.400583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.400583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.800583 (E_RNA) where: Base-Base interactions energy: -639.778 where: short stacking energy: -268.282 Base-Backbone interact. energy: -0.580 local terms energy: -278.443208 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -941.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.814923 (E_RNA) where: Base-Base interactions energy: -599.702 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.558 local terms energy: -252.554971 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: -88.200 (S_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: -906.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.494510 (E_RNA) where: Base-Base interactions energy: -550.123 where: short stacking energy: -233.870 Base-Backbone interact. energy: -0.844 local terms energy: -261.528044 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -884.580275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.580275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.980275 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -229.556 Base-Backbone interact. energy: -0.220 local terms energy: -253.738712 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -768.071936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.071936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.271936 (E_RNA) where: Base-Base interactions energy: -462.897 where: short stacking energy: -205.502 Base-Backbone interact. energy: -1.000 local terms energy: -212.375492 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -782.480808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.480808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.880808 (E_RNA) where: Base-Base interactions energy: -459.152 where: short stacking energy: -207.951 Base-Backbone interact. energy: -1.575 local terms energy: -228.153239 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -713.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.171037 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -166.980 Base-Backbone interact. energy: 0.400 local terms energy: -225.599082 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: -90.000 (S_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: -645.755419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555419 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -159.829 Base-Backbone interact. energy: -1.174 local terms energy: -177.374792 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -554.647410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847410 (E_RNA) where: Base-Base interactions energy: -289.032 where: short stacking energy: -131.704 Base-Backbone interact. energy: 2.076 local terms energy: -175.890466 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: -91.800 (S_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: -562.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.063477 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -120.252 Base-Backbone interact. energy: 1.030 local terms energy: -189.501606 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: -90.000 (S_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: 217 Temperature: 0.900000 Total energy: -995.508761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.508761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.708761 (E_RNA) where: Base-Base interactions energy: -628.673 where: short stacking energy: -263.473 Base-Backbone interact. energy: -0.536 local terms energy: -274.498957 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -958.116293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.116293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.516293 (E_RNA) where: Base-Base interactions energy: -591.989 where: short stacking energy: -237.214 Base-Backbone interact. energy: -0.976 local terms energy: -271.551488 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -93.600 (S_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: -896.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.850314 (E_RNA) where: Base-Base interactions energy: -541.457 where: short stacking energy: -226.318 Base-Backbone interact. energy: -0.501 local terms energy: -264.891466 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -893.827670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.827670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.027670 (E_RNA) where: Base-Base interactions energy: -542.527 where: short stacking energy: -224.154 Base-Backbone interact. energy: -2.131 local terms energy: -257.368949 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: -91.800 (S_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: -763.603773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.603773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.003773 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -175.268 Base-Backbone interact. energy: -1.468 local terms energy: -228.296130 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -796.470256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.470256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.870256 (E_RNA) where: Base-Base interactions energy: -461.301 where: short stacking energy: -214.076 Base-Backbone interact. energy: 1.214 local terms energy: -242.783383 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -716.173762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.173762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.573762 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -176.973 Base-Backbone interact. energy: -2.881 local terms energy: -197.083589 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -601.956011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156011 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.815 local terms energy: -196.984698 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: -91.800 (S_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: -645.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442915 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -131.882 Base-Backbone interact. energy: -1.146 local terms energy: -193.649689 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: -93.600 (S_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: -567.815424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215424 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -121.826 Base-Backbone interact. energy: -1.162 local terms energy: -184.342564 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -977.109614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.109614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.509614 (E_RNA) where: Base-Base interactions energy: -605.544 where: short stacking energy: -224.982 Base-Backbone interact. energy: -1.345 local terms energy: -276.620117 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -995.877739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.877739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.277739 (E_RNA) where: Base-Base interactions energy: -616.451 where: short stacking energy: -245.081 Base-Backbone interact. energy: -0.125 local terms energy: -285.702091 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: -93.600 (S_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: -889.323182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.323182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.723182 (E_RNA) where: Base-Base interactions energy: -522.467 where: short stacking energy: -224.462 Base-Backbone interact. energy: -1.144 local terms energy: -272.112846 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -886.457205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.457205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.657205 (E_RNA) where: Base-Base interactions energy: -530.653 where: short stacking energy: -224.812 Base-Backbone interact. energy: -1.138 local terms energy: -262.865794 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -799.275704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.275704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.475704 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.527 local terms energy: -240.038870 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -91.800 (S_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: 218 Temperature: 1.150000 Total energy: -764.005315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.005315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.605315 (E_RNA) where: Base-Base interactions energy: -454.836 where: short stacking energy: -202.637 Base-Backbone interact. energy: 5.713 local terms energy: -228.482351 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -689.611026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011026 (E_RNA) where: Base-Base interactions energy: -372.055 where: short stacking energy: -167.182 Base-Backbone interact. energy: -2.461 local terms energy: -221.495409 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -586.435502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035502 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -153.353 Base-Backbone interact. energy: -1.301 local terms energy: -197.612653 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: -86.400 (S_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: 218 Temperature: 1.300000 Total energy: -637.218325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.218325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618325 (E_RNA) where: Base-Base interactions energy: -346.288 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.692 local terms energy: -196.638344 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: -93.600 (S_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: 218 Temperature: 1.350000 Total energy: -518.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201847 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -109.963 Base-Backbone interact. energy: 0.691 local terms energy: -180.224846 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. 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: -976.174665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.174665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.574665 (E_RNA) where: Base-Base interactions energy: -605.724 where: short stacking energy: -246.183 Base-Backbone interact. energy: 0.465 local terms energy: -277.315694 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -993.109644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.109644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.509644 (E_RNA) where: Base-Base interactions energy: -613.350 where: short stacking energy: -256.454 Base-Backbone interact. energy: -1.030 local terms energy: -285.129148 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: -93.600 (S_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: 219 Temperature: 1.000000 Total energy: -932.854693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.854693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.054693 (E_RNA) where: Base-Base interactions energy: -560.435 where: short stacking energy: -251.531 Base-Backbone interact. energy: 0.901 local terms energy: -281.520648 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -907.209740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.209740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.609740 (E_RNA) where: Base-Base interactions energy: -543.594 where: short stacking energy: -233.726 Base-Backbone interact. energy: 1.458 local terms energy: -271.473313 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -782.638388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.638388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.038388 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -185.464 Base-Backbone interact. energy: -1.046 local terms energy: -223.150073 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -93.600 (S_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: 219 Temperature: 1.150000 Total energy: -770.517271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.517271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.717271 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -202.599 Base-Backbone interact. energy: 1.616 local terms energy: -222.949149 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -679.003251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.003251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.203251 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -164.192 Base-Backbone interact. energy: -1.857 local terms energy: -199.514409 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: -91.800 (S_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: 219 Temperature: 1.250000 Total energy: -628.856675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.856675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.856675 (E_RNA) where: Base-Base interactions energy: -335.343 where: short stacking energy: -150.819 Base-Backbone interact. energy: -1.142 local terms energy: -202.371999 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: -90.000 (S_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: 219 Temperature: 1.300000 Total energy: -585.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303791 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.510 local terms energy: -196.057415 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: -90.000 (S_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: 219 Temperature: 1.350000 Total energy: -532.471809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.871809 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -117.383 Base-Backbone interact. energy: -1.437 local terms energy: -153.094330 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -965.631933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.631933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.031933 (E_RNA) where: Base-Base interactions energy: -584.870 where: short stacking energy: -239.112 Base-Backbone interact. energy: -1.278 local terms energy: -285.884717 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -77.997 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -973.518013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.518013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.918013 (E_RNA) where: Base-Base interactions energy: -603.601 where: short stacking energy: -253.933 Base-Backbone interact. energy: -1.793 local terms energy: -274.523316 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: -93.600 (S_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: 220 Temperature: 1.000000 Total energy: -932.723343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.723343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.123343 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -251.201 Base-Backbone interact. energy: -0.849 local terms energy: -269.881709 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -900.845003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.845003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.045003 (E_RNA) where: Base-Base interactions energy: -549.059 where: short stacking energy: -228.164 Base-Backbone interact. energy: 2.000 local terms energy: -261.985738 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -794.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.131941 (E_RNA) where: Base-Base interactions energy: -467.886 where: short stacking energy: -215.284 Base-Backbone interact. energy: 0.913 local terms energy: -236.158479 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -56.771 Dist. restrs. and SS energy: -91.800 (S_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: -749.412217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.812217 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.391 local terms energy: -229.657594 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -93.600 (S_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: 220 Temperature: 1.200000 Total energy: -673.076050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.076050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476050 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -145.656 Base-Backbone interact. energy: -1.247 local terms energy: -229.648871 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -729.765600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.765600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.565600 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -167.326 Base-Backbone interact. energy: 0.206 local terms energy: -220.424970 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -559.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.048991 (E_RNA) where: Base-Base interactions energy: -283.912 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.680 local terms energy: -190.457544 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: -84.600 (S_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: 220 Temperature: 1.350000 Total energy: -560.435892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635892 (E_RNA) where: Base-Base interactions energy: -274.310 where: short stacking energy: -123.976 Base-Backbone interact. energy: -1.233 local terms energy: -193.092958 where: bonds (distance) C4'-P energy: -61.270 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -984.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.596927 (E_RNA) where: Base-Base interactions energy: -618.465 where: short stacking energy: -229.476 Base-Backbone interact. energy: 1.901 local terms energy: -280.032572 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -967.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.595943 (E_RNA) where: Base-Base interactions energy: -621.040 where: short stacking energy: -252.583 Base-Backbone interact. energy: -2.533 local terms energy: -250.022476 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: -93.600 (S_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: 221 Temperature: 1.000000 Total energy: -961.804361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.804361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.204361 (E_RNA) where: Base-Base interactions energy: -589.843 where: short stacking energy: -260.393 Base-Backbone interact. energy: -2.437 local terms energy: -275.924526 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -897.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.002225 (E_RNA) where: Base-Base interactions energy: -562.816 where: short stacking energy: -231.306 Base-Backbone interact. energy: -0.444 local terms energy: -242.741834 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -814.236531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.236531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.636531 (E_RNA) where: Base-Base interactions energy: -482.182 where: short stacking energy: -213.062 Base-Backbone interact. energy: -0.812 local terms energy: -237.642689 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: -93.600 (S_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: -748.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.048661 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.331 local terms energy: -220.674591 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -90.000 (S_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: 221 Temperature: 1.200000 Total energy: -696.456014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.456014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656014 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -176.289 Base-Backbone interact. energy: -0.793 local terms energy: -224.903534 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -674.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740539 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -155.839 Base-Backbone interact. energy: 0.962 local terms energy: -218.165241 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: -91.800 (S_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: 221 Temperature: 1.300000 Total energy: -615.480807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.480807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.880807 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -150.275 Base-Backbone interact. energy: 1.039 local terms energy: -195.638642 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: -93.600 (S_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: 221 Temperature: 1.350000 Total energy: -530.426044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.826044 (E_RNA) where: Base-Base interactions energy: -269.879 where: short stacking energy: -110.001 Base-Backbone interact. energy: 2.634 local terms energy: -169.581234 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1003.139898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.139898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.539898 (E_RNA) where: Base-Base interactions energy: -626.470 where: short stacking energy: -268.124 Base-Backbone interact. energy: -3.057 local terms energy: -280.013282 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -75.333 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -967.533893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.533893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.933893 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -242.575 Base-Backbone interact. energy: -1.682 local terms energy: -276.829944 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: -93.600 (S_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: 222 Temperature: 1.000000 Total energy: -935.810005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.810005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.610005 (E_RNA) where: Base-Base interactions energy: -558.750 where: short stacking energy: -240.259 Base-Backbone interact. energy: -2.553 local terms energy: -286.306612 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -913.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.029860 (E_RNA) where: Base-Base interactions energy: -548.091 where: short stacking energy: -224.306 Base-Backbone interact. energy: -1.900 local terms energy: -270.038689 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -793.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.909572 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -207.428 Base-Backbone interact. energy: 0.456 local terms energy: -232.624047 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -803.980378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.980378 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -214.693 Base-Backbone interact. energy: -0.400 local terms energy: -238.146432 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -752.637303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.637303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.637303 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -190.255 Base-Backbone interact. energy: 3.240 local terms energy: -222.031611 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: -90.000 (S_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: 222 Temperature: 1.250000 Total energy: -607.294091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494091 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.221 local terms energy: -209.481748 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: -91.800 (S_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: 222 Temperature: 1.300000 Total energy: -558.659465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259465 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -115.039 Base-Backbone interact. energy: 2.379 local terms energy: -192.122037 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: -86.400 (S_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: -488.621282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.621282 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -115.745 Base-Backbone interact. energy: 0.543 local terms energy: -172.924181 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -994.900377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.900377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.100377 (E_RNA) where: Base-Base interactions energy: -620.351 where: short stacking energy: -259.899 Base-Backbone interact. energy: 0.339 local terms energy: -283.088341 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -989.472803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.472803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.672803 (E_RNA) where: Base-Base interactions energy: -604.095 where: short stacking energy: -248.699 Base-Backbone interact. energy: -1.939 local terms energy: -291.639321 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: -91.800 (S_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: 223 Temperature: 1.000000 Total energy: -933.460389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.860389 (E_RNA) where: Base-Base interactions energy: -585.166 where: short stacking energy: -237.845 Base-Backbone interact. energy: -0.058 local terms energy: -254.637069 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -909.798945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.798945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.198945 (E_RNA) where: Base-Base interactions energy: -564.826 where: short stacking energy: -218.343 Base-Backbone interact. energy: -1.144 local terms energy: -250.229190 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: -93.600 (S_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: 223 Temperature: 1.100000 Total energy: -768.257690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.257690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.257690 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -190.008 Base-Backbone interact. energy: -1.907 local terms energy: -233.400872 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -799.593176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.593176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.793176 (E_RNA) where: Base-Base interactions energy: -472.100 where: short stacking energy: -192.236 Base-Backbone interact. energy: -1.174 local terms energy: -234.519249 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: -91.800 (S_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: 223 Temperature: 1.200000 Total energy: -764.984266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.984266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.184266 (E_RNA) where: Base-Base interactions energy: -453.838 where: short stacking energy: -186.928 Base-Backbone interact. energy: -2.264 local terms energy: -217.082265 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: -91.800 (S_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: 223 Temperature: 1.250000 Total energy: -600.627691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.627691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827691 (E_RNA) where: Base-Base interactions energy: -327.896 where: short stacking energy: -153.692 Base-Backbone interact. energy: 2.288 local terms energy: -183.219712 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: -91.800 (S_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: -591.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570727 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.535 local terms energy: -186.207935 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: -93.600 (S_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: -468.741440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941440 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -101.506 Base-Backbone interact. energy: 0.786 local terms energy: -173.372200 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: -64.800 (S_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: 224 Temperature: 0.900000 Total energy: -1007.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.593133 (E_RNA) where: Base-Base interactions energy: -621.719 where: short stacking energy: -263.965 Base-Backbone interact. energy: 0.077 local terms energy: -291.951106 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -954.577416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.577416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.777416 (E_RNA) where: Base-Base interactions energy: -589.798 where: short stacking energy: -232.463 Base-Backbone interact. energy: 0.879 local terms energy: -273.858927 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: -91.800 (S_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: 224 Temperature: 1.000000 Total energy: -933.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.467252 (E_RNA) where: Base-Base interactions energy: -561.724 where: short stacking energy: -223.333 Base-Backbone interact. energy: 1.694 local terms energy: -279.437138 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -875.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.802025 (E_RNA) where: Base-Base interactions energy: -525.227 where: short stacking energy: -206.162 Base-Backbone interact. energy: -1.254 local terms energy: -255.320892 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -792.703668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.703668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.103668 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -197.005 Base-Backbone interact. energy: 1.238 local terms energy: -254.071613 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: -93.600 (S_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: -774.229424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.229424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.429424 (E_RNA) where: Base-Base interactions energy: -458.742 where: short stacking energy: -178.425 Base-Backbone interact. energy: -1.438 local terms energy: -222.250168 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: -91.800 (S_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: 224 Temperature: 1.200000 Total energy: -756.679007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.679007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.079007 (E_RNA) where: Base-Base interactions energy: -441.855 where: short stacking energy: -185.451 Base-Backbone interact. energy: -2.826 local terms energy: -218.397152 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -93.600 (S_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: 224 Temperature: 1.250000 Total energy: -613.155950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.155950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755950 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -141.140 Base-Backbone interact. energy: 0.198 local terms energy: -208.596077 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: -86.400 (S_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: 224 Temperature: 1.300000 Total energy: -576.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037707 (E_RNA) where: Base-Base interactions energy: -289.272 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.031 local terms energy: -193.734455 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: -93.600 (S_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: 224 Temperature: 1.350000 Total energy: -493.624120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.424120 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -97.424 Base-Backbone interact. energy: 0.183 local terms energy: -169.436057 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: -79.200 (S_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: 225 Temperature: 0.900000 Total energy: -1011.368902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.368902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.768902 (E_RNA) where: Base-Base interactions energy: -627.844 where: short stacking energy: -274.908 Base-Backbone interact. energy: -1.174 local terms energy: -288.750964 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -973.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.387299 (E_RNA) where: Base-Base interactions energy: -590.343 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.912 local terms energy: -290.132817 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: -91.800 (S_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: 225 Temperature: 1.000000 Total energy: -930.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.192699 (E_RNA) where: Base-Base interactions energy: -566.580 where: short stacking energy: -228.600 Base-Backbone interact. energy: -1.532 local terms energy: -271.080337 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -886.476216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.476216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.676216 (E_RNA) where: Base-Base interactions energy: -534.689 where: short stacking energy: -214.475 Base-Backbone interact. energy: -1.461 local terms energy: -258.526008 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -814.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.323963 (E_RNA) where: Base-Base interactions energy: -485.571 where: short stacking energy: -193.436 Base-Backbone interact. energy: -1.040 local terms energy: -235.712931 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -772.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.664401 (E_RNA) where: Base-Base interactions energy: -472.996 where: short stacking energy: -191.417 Base-Backbone interact. energy: -1.025 local terms energy: -204.643837 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: -93.600 (S_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: 225 Temperature: 1.200000 Total energy: -723.685322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.685322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.085322 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -184.714 Base-Backbone interact. energy: -0.750 local terms energy: -213.121705 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -625.671550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.671550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071550 (E_RNA) where: Base-Base interactions energy: -321.374 where: short stacking energy: -148.711 Base-Backbone interact. energy: -2.643 local terms energy: -208.054530 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: -93.600 (S_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: 225 Temperature: 1.300000 Total energy: -572.012332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412332 (E_RNA) where: Base-Base interactions energy: -294.272 where: short stacking energy: -135.961 Base-Backbone interact. energy: -4.500 local terms energy: -179.640032 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: -93.600 (S_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: 225 Temperature: 1.350000 Total energy: -476.959628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.959628 (E_RNA) where: Base-Base interactions energy: -248.939 where: short stacking energy: -116.229 Base-Backbone interact. energy: -1.304 local terms energy: -154.717564 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: -72.000 (S_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: 226 Temperature: 0.900000 Total energy: -1008.893777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.893777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.293777 (E_RNA) where: Base-Base interactions energy: -616.998 where: short stacking energy: -265.194 Base-Backbone interact. energy: 0.451 local terms energy: -298.746795 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -981.853025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.853025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.253025 (E_RNA) where: Base-Base interactions energy: -616.025 where: short stacking energy: -256.447 Base-Backbone interact. energy: -1.343 local terms energy: -270.885407 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: -93.600 (S_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: 226 Temperature: 1.000000 Total energy: -926.889324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.889324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.089324 (E_RNA) where: Base-Base interactions energy: -566.807 where: short stacking energy: -239.288 Base-Backbone interact. energy: -0.984 local terms energy: -267.297914 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -882.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.645464 (E_RNA) where: Base-Base interactions energy: -532.361 where: short stacking energy: -211.687 Base-Backbone interact. energy: -5.598 local terms energy: -250.687198 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -840.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.116465 (E_RNA) where: Base-Base interactions energy: -488.782 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.749 local terms energy: -257.585980 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -774.131085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.131085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.331085 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -208.868 Base-Backbone interact. energy: -0.916 local terms energy: -219.739509 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: -91.800 (S_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: 226 Temperature: 1.200000 Total energy: -720.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.305383 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -167.383 Base-Backbone interact. energy: 3.130 local terms energy: -225.692063 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -629.788548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.788548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.188548 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -150.151 Base-Backbone interact. energy: -1.000 local terms energy: -183.633962 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: -93.600 (S_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: 226 Temperature: 1.300000 Total energy: -560.325488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.325488 (E_RNA) where: Base-Base interactions energy: -289.305 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.729 local terms energy: -180.291763 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: -90.000 (S_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: 226 Temperature: 1.350000 Total energy: -499.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.038960 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -127.571 Base-Backbone interact. energy: 1.967 local terms energy: -155.359671 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: -79.200 (S_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: 227 Temperature: 0.900000 Total energy: -1009.653574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.653574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.053574 (E_RNA) where: Base-Base interactions energy: -623.236 where: short stacking energy: -263.672 Base-Backbone interact. energy: -0.173 local terms energy: -292.644792 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -975.712519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.712519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.912519 (E_RNA) where: Base-Base interactions energy: -618.403 where: short stacking energy: -249.816 Base-Backbone interact. energy: 5.483 local terms energy: -270.992099 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: -91.800 (S_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: 227 Temperature: 1.000000 Total energy: -935.221583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.221583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.421583 (E_RNA) where: Base-Base interactions energy: -574.880 where: short stacking energy: -245.121 Base-Backbone interact. energy: -0.717 local terms energy: -267.825048 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -872.410303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.410303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.810303 (E_RNA) where: Base-Base interactions energy: -529.863 where: short stacking energy: -219.859 Base-Backbone interact. energy: 0.444 local terms energy: -249.390896 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -836.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521341 (E_RNA) where: Base-Base interactions energy: -498.672 where: short stacking energy: -220.952 Base-Backbone interact. energy: 1.291 local terms energy: -245.139762 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: -93.600 (S_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: 227 Temperature: 1.150000 Total energy: -746.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.071105 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.897 local terms energy: -228.340930 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -709.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.950067 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -167.127 Base-Backbone interact. energy: -1.274 local terms energy: -208.117182 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: -91.800 (S_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: 227 Temperature: 1.250000 Total energy: -578.332631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732631 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -139.893 Base-Backbone interact. energy: 0.216 local terms energy: -177.833127 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: -93.600 (S_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: 227 Temperature: 1.300000 Total energy: -592.555773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.955773 (E_RNA) where: Base-Base interactions energy: -295.344 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.725 local terms energy: -202.887312 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: -93.600 (S_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: 227 Temperature: 1.350000 Total energy: -531.802131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.802131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.002131 (E_RNA) where: Base-Base interactions energy: -260.323 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.908 local terms energy: -178.770956 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: -91.800 (S_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: 228 Temperature: 0.900000 Total energy: -1012.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.937167 (E_RNA) where: Base-Base interactions energy: -635.128 where: short stacking energy: -278.086 Base-Backbone interact. energy: -1.116 local terms energy: -282.693097 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -962.961040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.961040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.361040 (E_RNA) where: Base-Base interactions energy: -591.635 where: short stacking energy: -235.915 Base-Backbone interact. energy: -1.502 local terms energy: -276.223590 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -93.600 (S_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: 228 Temperature: 1.000000 Total energy: -913.174582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.574582 (E_RNA) where: Base-Base interactions energy: -530.316 where: short stacking energy: -232.712 Base-Backbone interact. energy: -1.108 local terms energy: -288.150127 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -72.380 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -901.874685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.874685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.074685 (E_RNA) where: Base-Base interactions energy: -558.066 where: short stacking energy: -223.131 Base-Backbone interact. energy: -3.430 local terms energy: -248.579591 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -829.528856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.528856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.928856 (E_RNA) where: Base-Base interactions energy: -476.593 where: short stacking energy: -203.908 Base-Backbone interact. energy: -1.528 local terms energy: -257.808185 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: -93.600 (S_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: 228 Temperature: 1.150000 Total energy: -765.255268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.255268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.455268 (E_RNA) where: Base-Base interactions energy: -455.764 where: short stacking energy: -181.046 Base-Backbone interact. energy: 0.292 local terms energy: -217.982922 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -669.738925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.738925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738925 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -159.713 Base-Backbone interact. energy: -2.259 local terms energy: -193.729822 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: -90.000 (S_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: -604.791338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.791338 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -152.202 Base-Backbone interact. energy: 1.246 local terms energy: -201.686839 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: -90.000 (S_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: 228 Temperature: 1.300000 Total energy: -579.318413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318413 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -129.436 Base-Backbone interact. energy: 0.084 local terms energy: -195.311435 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: -90.000 (S_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: 228 Temperature: 1.350000 Total energy: -558.960795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960795 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.104 local terms energy: -178.834775 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: -90.000 (S_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: 229 Temperature: 0.900000 Total energy: -1000.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.670717 (E_RNA) where: Base-Base interactions energy: -607.689 where: short stacking energy: -269.153 Base-Backbone interact. energy: -2.128 local terms energy: -296.854103 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -953.487870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.487870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.687870 (E_RNA) where: Base-Base interactions energy: -587.187 where: short stacking energy: -238.460 Base-Backbone interact. energy: 0.727 local terms energy: -275.227703 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: -91.800 (S_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: 229 Temperature: 1.000000 Total energy: -913.970824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.970824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.370824 (E_RNA) where: Base-Base interactions energy: -547.240 where: short stacking energy: -235.634 Base-Backbone interact. energy: -0.268 local terms energy: -272.862554 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -929.866908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.866908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.066908 (E_RNA) where: Base-Base interactions energy: -595.287 where: short stacking energy: -229.177 Base-Backbone interact. energy: -2.447 local terms energy: -240.332557 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -837.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.400683 (E_RNA) where: Base-Base interactions energy: -488.714 where: short stacking energy: -194.590 Base-Backbone interact. energy: -2.448 local terms energy: -252.238301 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -93.600 (S_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: 229 Temperature: 1.150000 Total energy: -776.423712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.423712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.623712 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.777 local terms energy: -233.946703 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -91.800 (S_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: -695.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696863 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -163.445 Base-Backbone interact. energy: 0.335 local terms energy: -218.002464 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: -93.600 (S_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: 229 Temperature: 1.250000 Total energy: -628.349637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349637 (E_RNA) where: Base-Base interactions energy: -340.428 where: short stacking energy: -164.294 Base-Backbone interact. energy: 2.644 local terms energy: -200.566458 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -90.000 (S_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: 229 Temperature: 1.300000 Total energy: -603.587007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987007 (E_RNA) where: Base-Base interactions energy: -300.966 where: short stacking energy: -137.542 Base-Backbone interact. energy: 0.718 local terms energy: -209.738165 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: -93.600 (S_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: 229 Temperature: 1.350000 Total energy: -577.044551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444551 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.003 local terms energy: -187.350545 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: -93.600 (S_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: 230 Temperature: 0.900000 Total energy: -995.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.123259 (E_RNA) where: Base-Base interactions energy: -608.519 where: short stacking energy: -258.123 Base-Backbone interact. energy: -0.934 local terms energy: -292.669732 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -947.991698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.991698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.191698 (E_RNA) where: Base-Base interactions energy: -585.484 where: short stacking energy: -238.985 Base-Backbone interact. energy: -1.385 local terms energy: -269.323087 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -935.361015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.361015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.761015 (E_RNA) where: Base-Base interactions energy: -584.538 where: short stacking energy: -230.833 Base-Backbone interact. energy: -2.755 local terms energy: -254.467198 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -892.345142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.345142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.345142 (E_RNA) where: Base-Base interactions energy: -556.919 where: short stacking energy: -231.780 Base-Backbone interact. energy: -0.963 local terms energy: -244.462773 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: -90.000 (S_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: 230 Temperature: 1.100000 Total energy: -810.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.388999 (E_RNA) where: Base-Base interactions energy: -486.746 where: short stacking energy: -206.082 Base-Backbone interact. energy: -2.512 local terms energy: -228.130659 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -785.006078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.006078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.006078 (E_RNA) where: Base-Base interactions energy: -457.681 where: short stacking energy: -231.673 Base-Backbone interact. energy: -1.724 local terms energy: -235.601169 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: -90.000 (S_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: -711.378296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.378296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.978296 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -160.558 Base-Backbone interact. energy: -2.209 local terms energy: -219.805778 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -623.003823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.003823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003823 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.946 local terms energy: -196.213811 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: -90.000 (S_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: 230 Temperature: 1.300000 Total energy: -575.088650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288650 (E_RNA) where: Base-Base interactions energy: -288.639 where: short stacking energy: -129.283 Base-Backbone interact. energy: 3.780 local terms energy: -198.429769 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: -91.800 (S_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: 230 Temperature: 1.350000 Total energy: -560.544597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944597 (E_RNA) where: Base-Base interactions energy: -292.911 where: short stacking energy: -131.010 Base-Backbone interact. energy: 0.898 local terms energy: -174.931945 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: -93.600 (S_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: 231 Temperature: 0.900000 Total energy: -997.066349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.066349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.466349 (E_RNA) where: Base-Base interactions energy: -608.955 where: short stacking energy: -264.240 Base-Backbone interact. energy: -1.223 local terms energy: -293.288568 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -959.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.271990 (E_RNA) where: Base-Base interactions energy: -607.272 where: short stacking energy: -241.016 Base-Backbone interact. energy: -1.567 local terms energy: -258.432283 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -943.596257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.596257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.596257 (E_RNA) where: Base-Base interactions energy: -594.230 where: short stacking energy: -225.021 Base-Backbone interact. energy: -2.323 local terms energy: -257.043483 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -90.000 (S_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: 231 Temperature: 1.050000 Total energy: -884.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.001547 (E_RNA) where: Base-Base interactions energy: -532.094 where: short stacking energy: -218.589 Base-Backbone interact. energy: -1.280 local terms energy: -260.627224 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: -90.000 (S_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: 231 Temperature: 1.100000 Total energy: -805.548487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.548487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.748487 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -198.390 Base-Backbone interact. energy: -1.275 local terms energy: -240.692289 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -795.895011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.895011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.095011 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -196.021 Base-Backbone interact. energy: -1.685 local terms energy: -231.088202 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: -91.800 (S_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: -697.341394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.341394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741394 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.795 local terms energy: -207.734882 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -609.283152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083152 (E_RNA) where: Base-Base interactions energy: -317.015 where: short stacking energy: -150.234 Base-Backbone interact. energy: 1.859 local terms energy: -205.926814 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -605.078213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.078213 (E_RNA) where: Base-Base interactions energy: -325.298 where: short stacking energy: -154.168 Base-Backbone interact. energy: -1.355 local terms energy: -188.426069 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: -90.000 (S_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: 231 Temperature: 1.350000 Total energy: -572.258628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.458628 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.603 local terms energy: -171.131194 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: -91.800 (S_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: 232 Temperature: 0.900000 Total energy: -1001.598825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.598825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.798825 (E_RNA) where: Base-Base interactions energy: -611.503 where: short stacking energy: -270.043 Base-Backbone interact. energy: -2.043 local terms energy: -296.253101 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -957.607879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.607879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.007879 (E_RNA) where: Base-Base interactions energy: -583.673 where: short stacking energy: -234.190 Base-Backbone interact. energy: -1.524 local terms energy: -278.810664 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -955.824026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.824026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.024026 (E_RNA) where: Base-Base interactions energy: -589.104 where: short stacking energy: -245.583 Base-Backbone interact. energy: -1.790 local terms energy: -273.130046 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: -91.800 (S_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: 232 Temperature: 1.050000 Total energy: -874.431457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.831457 (E_RNA) where: Base-Base interactions energy: -522.746 where: short stacking energy: -198.463 Base-Backbone interact. energy: -2.218 local terms energy: -255.867525 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -93.600 (S_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: 232 Temperature: 1.100000 Total energy: -795.845078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.845078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.445078 (E_RNA) where: Base-Base interactions energy: -466.927 where: short stacking energy: -206.215 Base-Backbone interact. energy: -1.188 local terms energy: -241.330854 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -714.405134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.405134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.405134 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -163.071 Base-Backbone interact. energy: -1.273 local terms energy: -223.646805 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: -90.000 (S_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: -706.883926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.883926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.083926 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.482 local terms energy: -223.997853 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -580.571229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971229 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.644 local terms energy: -184.670089 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: -93.600 (S_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: 232 Temperature: 1.300000 Total energy: -607.423778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023778 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.626 local terms energy: -199.371965 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: -86.400 (S_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: 232 Temperature: 1.350000 Total energy: -559.028669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428669 (E_RNA) where: Base-Base interactions energy: -287.854 where: short stacking energy: -124.882 Base-Backbone interact. energy: -1.985 local terms energy: -184.589276 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: -84.600 (S_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: 233 Temperature: 0.900000 Total energy: -1010.641462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.641462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.041462 (E_RNA) where: Base-Base interactions energy: -630.574 where: short stacking energy: -258.507 Base-Backbone interact. energy: -2.780 local terms energy: -283.686807 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -961.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.689966 (E_RNA) where: Base-Base interactions energy: -595.107 where: short stacking energy: -236.802 Base-Backbone interact. energy: 0.121 local terms energy: -276.704139 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -951.764814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.764814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.164814 (E_RNA) where: Base-Base interactions energy: -596.046 where: short stacking energy: -233.017 Base-Backbone interact. energy: -2.193 local terms energy: -259.926088 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -873.092532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.092532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.292532 (E_RNA) where: Base-Base interactions energy: -521.103 where: short stacking energy: -234.381 Base-Backbone interact. energy: -0.180 local terms energy: -260.009751 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: -91.800 (S_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: 233 Temperature: 1.100000 Total energy: -822.353788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.353788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.153788 (E_RNA) where: Base-Base interactions energy: -483.304 where: short stacking energy: -207.369 Base-Backbone interact. energy: -0.493 local terms energy: -250.355899 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -728.047891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.047891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.247891 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -191.231 Base-Backbone interact. energy: -1.937 local terms energy: -214.852715 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -91.800 (S_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: -655.299762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.299762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499762 (E_RNA) where: Base-Base interactions energy: -342.289 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.837 local terms energy: -220.374210 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -639.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565509 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.393 local terms energy: -196.411600 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: -90.000 (S_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: 233 Temperature: 1.300000 Total energy: -587.614925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.014925 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -133.703 Base-Backbone interact. energy: 0.291 local terms energy: -189.000115 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: -93.600 (S_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: 233 Temperature: 1.350000 Total energy: -567.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264254 (E_RNA) where: Base-Base interactions energy: -290.865 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.803 local terms energy: -192.596139 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: -82.800 (S_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: 234 Temperature: 0.900000 Total energy: -1025.044955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.444955 (E_RNA) where: Base-Base interactions energy: -634.962 where: short stacking energy: -272.842 Base-Backbone interact. energy: -2.009 local terms energy: -294.473636 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -970.851256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.851256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.051256 (E_RNA) where: Base-Base interactions energy: -594.448 where: short stacking energy: -252.355 Base-Backbone interact. energy: -3.786 local terms energy: -280.817896 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -929.641104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.641104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.641104 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -228.440 Base-Backbone interact. energy: -1.643 local terms energy: -271.817044 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: -90.000 (S_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: 234 Temperature: 1.050000 Total energy: -852.732920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.132920 (E_RNA) where: Base-Base interactions energy: -518.044 where: short stacking energy: -213.640 Base-Backbone interact. energy: -1.816 local terms energy: -239.273447 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: -93.600 (S_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: 234 Temperature: 1.100000 Total energy: -813.260293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.260293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.460293 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -190.195 Base-Backbone interact. energy: -0.949 local terms energy: -221.649755 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -737.417041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.417041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.817041 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -186.342 Base-Backbone interact. energy: -2.649 local terms energy: -226.421225 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -93.600 (S_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: 234 Temperature: 1.200000 Total energy: -635.162847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.162847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362847 (E_RNA) where: Base-Base interactions energy: -341.568 where: short stacking energy: -156.891 Base-Backbone interact. energy: -2.572 local terms energy: -199.223144 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: -91.800 (S_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: 234 Temperature: 1.250000 Total energy: -658.485706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.485706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485706 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -170.166 Base-Backbone interact. energy: 0.801 local terms energy: -209.511526 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: -90.000 (S_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: 234 Temperature: 1.300000 Total energy: -616.717462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.717462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917462 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -146.971 Base-Backbone interact. energy: 3.501 local terms energy: -189.547129 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: -91.800 (S_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: 234 Temperature: 1.350000 Total energy: -570.995832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.195832 (E_RNA) where: Base-Base interactions energy: -303.878 where: short stacking energy: -113.098 Base-Backbone interact. energy: 0.805 local terms energy: -176.122689 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: -91.800 (S_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: 235 Temperature: 0.900000 Total energy: -1007.839083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.839083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.239083 (E_RNA) where: Base-Base interactions energy: -643.134 where: short stacking energy: -256.439 Base-Backbone interact. energy: 4.993 local terms energy: -276.098038 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -954.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.008544 (E_RNA) where: Base-Base interactions energy: -591.625 where: short stacking energy: -251.912 Base-Backbone interact. energy: -2.403 local terms energy: -271.980764 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -936.592699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.592699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.992699 (E_RNA) where: Base-Base interactions energy: -579.435 where: short stacking energy: -219.130 Base-Backbone interact. energy: -0.552 local terms energy: -263.006102 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -840.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.509898 (E_RNA) where: Base-Base interactions energy: -497.015 where: short stacking energy: -230.676 Base-Backbone interact. energy: -1.173 local terms energy: -254.321630 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -837.151251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.151251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.551251 (E_RNA) where: Base-Base interactions energy: -495.708 where: short stacking energy: -206.970 Base-Backbone interact. energy: -1.163 local terms energy: -246.679804 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -742.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.632499 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -185.523 Base-Backbone interact. energy: -0.963 local terms energy: -232.858836 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: -90.000 (S_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: 235 Temperature: 1.200000 Total energy: -615.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544626 (E_RNA) where: Base-Base interactions energy: -333.035 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.036 local terms energy: -192.473396 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: -90.000 (S_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: 235 Temperature: 1.250000 Total energy: -598.812527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.212527 (E_RNA) where: Base-Base interactions energy: -318.530 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.909 local terms energy: -185.773336 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: -93.600 (S_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: 235 Temperature: 1.300000 Total energy: -553.830703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.230703 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -115.036 Base-Backbone interact. energy: 2.770 local terms energy: -171.020434 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: -93.600 (S_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: 235 Temperature: 1.350000 Total energy: -567.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.782315 (E_RNA) where: Base-Base interactions energy: -278.071 where: short stacking energy: -134.423 Base-Backbone interact. energy: 3.322 local terms energy: -205.033795 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: -88.200 (S_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: 236 Temperature: 0.900000 Total energy: -1011.039634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.039634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.439634 (E_RNA) where: Base-Base interactions energy: -629.812 where: short stacking energy: -266.072 Base-Backbone interact. energy: -2.560 local terms energy: -285.067477 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -80.541 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -947.217298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.217298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.217298 (E_RNA) where: Base-Base interactions energy: -579.749 where: short stacking energy: -238.972 Base-Backbone interact. energy: -0.880 local terms energy: -276.587709 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -942.554365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.554365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.354365 (E_RNA) where: Base-Base interactions energy: -589.917 where: short stacking energy: -235.085 Base-Backbone interact. energy: -1.853 local terms energy: -262.584433 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: -88.200 (S_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: -839.580758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.580758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.580758 (E_RNA) where: Base-Base interactions energy: -497.935 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.558 local terms energy: -251.087148 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: -90.000 (S_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: 236 Temperature: 1.100000 Total energy: -873.333148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.333148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.733148 (E_RNA) where: Base-Base interactions energy: -523.167 where: short stacking energy: -207.584 Base-Backbone interact. energy: -0.494 local terms energy: -256.071890 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -720.647038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.647038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.847038 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -176.526 Base-Backbone interact. energy: 3.427 local terms energy: -215.911681 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: -91.800 (S_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: 236 Temperature: 1.200000 Total energy: -661.146953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.146953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346953 (E_RNA) where: Base-Base interactions energy: -339.763 where: short stacking energy: -166.199 Base-Backbone interact. energy: 0.149 local terms energy: -229.733206 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: -91.800 (S_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: 236 Temperature: 1.250000 Total energy: -618.885873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.885873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.285873 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -140.006 Base-Backbone interact. energy: 3.174 local terms energy: -199.540617 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: -93.600 (S_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: 236 Temperature: 1.300000 Total energy: -571.252361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.452361 (E_RNA) where: Base-Base interactions energy: -293.486 where: short stacking energy: -126.079 Base-Backbone interact. energy: -2.287 local terms energy: -183.679138 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: -91.800 (S_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: 236 Temperature: 1.350000 Total energy: -530.415888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.415888 (E_RNA) where: Base-Base interactions energy: -272.130 where: short stacking energy: -120.266 Base-Backbone interact. energy: 0.667 local terms energy: -168.952795 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: -90.000 (S_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: 237 Temperature: 0.900000 Total energy: -1003.948542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.948542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.348542 (E_RNA) where: Base-Base interactions energy: -633.635 where: short stacking energy: -265.334 Base-Backbone interact. energy: -2.356 local terms energy: -274.357355 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -960.446077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.446077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.846077 (E_RNA) where: Base-Base interactions energy: -597.924 where: short stacking energy: -249.603 Base-Backbone interact. energy: -0.020 local terms energy: -268.901188 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -936.845946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.845946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.845946 (E_RNA) where: Base-Base interactions energy: -580.948 where: short stacking energy: -223.076 Base-Backbone interact. energy: 3.078 local terms energy: -268.975646 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: -90.000 (S_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: 237 Temperature: 1.050000 Total energy: -887.523690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.523690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.723690 (E_RNA) where: Base-Base interactions energy: -534.432 where: short stacking energy: -241.542 Base-Backbone interact. energy: 1.150 local terms energy: -262.442347 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -91.800 (S_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: -808.834676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.834676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.834676 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -204.915 Base-Backbone interact. energy: -1.232 local terms energy: -249.645952 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -756.992375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.992375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992375 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -202.342 Base-Backbone interact. energy: -0.431 local terms energy: -231.895728 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: -90.000 (S_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: 237 Temperature: 1.200000 Total energy: -632.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285978 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.938 local terms energy: -208.028820 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: -90.000 (S_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: 237 Temperature: 1.250000 Total energy: -601.907186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307186 (E_RNA) where: Base-Base interactions energy: -312.756 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.381 local terms energy: -195.169802 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: -93.600 (S_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: -609.129729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129729 (E_RNA) where: Base-Base interactions energy: -317.618 where: short stacking energy: -167.083 Base-Backbone interact. energy: 5.092 local terms energy: -206.604107 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: -90.000 (S_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: 237 Temperature: 1.350000 Total energy: -534.488908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.688908 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -122.977 Base-Backbone interact. energy: 0.522 local terms energy: -172.315145 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: -91.800 (S_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: 238 Temperature: 0.900000 Total energy: -996.648017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.848017 (E_RNA) where: Base-Base interactions energy: -619.813 where: short stacking energy: -265.214 Base-Backbone interact. energy: -3.401 local terms energy: -281.634197 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -965.820971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.820971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.820971 (E_RNA) where: Base-Base interactions energy: -594.151 where: short stacking energy: -242.542 Base-Backbone interact. energy: -0.221 local terms energy: -281.448968 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -933.763857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.763857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.963857 (E_RNA) where: Base-Base interactions energy: -594.972 where: short stacking energy: -234.766 Base-Backbone interact. energy: -1.648 local terms energy: -245.343756 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: -91.800 (S_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: 238 Temperature: 1.050000 Total energy: -895.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.277914 (E_RNA) where: Base-Base interactions energy: -537.779 where: short stacking energy: -220.110 Base-Backbone interact. energy: 1.240 local terms energy: -265.738641 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: -93.600 (S_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: -795.467177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.467177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.867177 (E_RNA) where: Base-Base interactions energy: -473.466 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.520 local terms energy: -227.881702 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -758.013700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613700 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -189.499 Base-Backbone interact. energy: -1.626 local terms energy: -238.126908 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: -86.400 (S_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: 238 Temperature: 1.200000 Total energy: -635.243994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.243994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443994 (E_RNA) where: Base-Base interactions energy: -326.559 where: short stacking energy: -160.990 Base-Backbone interact. energy: 0.096 local terms energy: -216.981224 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: -91.800 (S_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: -641.485091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.485091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685091 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.457 local terms energy: -210.351793 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: -91.800 (S_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: 238 Temperature: 1.300000 Total energy: -569.534677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.334677 (E_RNA) where: Base-Base interactions energy: -281.185 where: short stacking energy: -124.898 Base-Backbone interact. energy: 0.370 local terms energy: -200.520102 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: -88.200 (S_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: 238 Temperature: 1.350000 Total energy: -568.790592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.790592 (E_RNA) where: Base-Base interactions energy: -290.611 where: short stacking energy: -142.615 Base-Backbone interact. energy: -1.396 local terms energy: -186.783853 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: -90.000 (S_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: 239 Temperature: 0.900000 Total energy: -993.041840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.041840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.441840 (E_RNA) where: Base-Base interactions energy: -617.833 where: short stacking energy: -248.668 Base-Backbone interact. energy: 0.887 local terms energy: -282.495381 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -946.447497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.447497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.847497 (E_RNA) where: Base-Base interactions energy: -574.221 where: short stacking energy: -232.379 Base-Backbone interact. energy: 1.638 local terms energy: -280.264414 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -959.968640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.968640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.368640 (E_RNA) where: Base-Base interactions energy: -586.260 where: short stacking energy: -254.142 Base-Backbone interact. energy: -3.771 local terms energy: -276.337084 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -858.554243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.554243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.754243 (E_RNA) where: Base-Base interactions energy: -519.152 where: short stacking energy: -218.098 Base-Backbone interact. energy: 0.064 local terms energy: -247.665830 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: -91.800 (S_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: -825.497881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.497881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.897881 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -203.551 Base-Backbone interact. energy: -0.712 local terms energy: -237.812664 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -739.723783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.723783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.923783 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -176.303 Base-Backbone interact. energy: -0.670 local terms energy: -207.712863 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -91.800 (S_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: -677.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974913 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -160.959 Base-Backbone interact. energy: 0.190 local terms energy: -222.791555 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -91.800 (S_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: 239 Temperature: 1.250000 Total energy: -606.507722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.507722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707722 (E_RNA) where: Base-Base interactions energy: -310.673 where: short stacking energy: -134.784 Base-Backbone interact. energy: 0.859 local terms energy: -204.893793 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: -91.800 (S_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: 239 Temperature: 1.300000 Total energy: -563.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201891 (E_RNA) where: Base-Base interactions energy: -293.508 where: short stacking energy: -127.366 Base-Backbone interact. energy: -1.051 local terms energy: -175.642997 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: -93.600 (S_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: 239 Temperature: 1.350000 Total energy: -565.092420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.492420 (E_RNA) where: Base-Base interactions energy: -286.714 where: short stacking energy: -127.506 Base-Backbone interact. energy: 1.420 local terms energy: -186.199056 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: -93.600 (S_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: 240 Temperature: 0.900000 Total energy: -997.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.609364 (E_RNA) where: Base-Base interactions energy: -608.336 where: short stacking energy: -247.346 Base-Backbone interact. energy: -2.884 local terms energy: -292.389219 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -957.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.906205 (E_RNA) where: Base-Base interactions energy: -583.626 where: short stacking energy: -240.497 Base-Backbone interact. energy: -1.416 local terms energy: -278.864016 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -930.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.085426 (E_RNA) where: Base-Base interactions energy: -564.744 where: short stacking energy: -234.539 Base-Backbone interact. energy: -3.742 local terms energy: -273.598797 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: -88.200 (S_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: 240 Temperature: 1.050000 Total energy: -870.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.187540 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -228.187 Base-Backbone interact. energy: -0.839 local terms energy: -255.344602 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -836.511825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.511825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.711825 (E_RNA) where: Base-Base interactions energy: -495.399 where: short stacking energy: -219.168 Base-Backbone interact. energy: -0.450 local terms energy: -257.863352 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: -82.800 (S_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: -766.027933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.027933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.227933 (E_RNA) where: Base-Base interactions energy: -449.632 where: short stacking energy: -190.688 Base-Backbone interact. energy: -0.788 local terms energy: -223.808302 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: -91.800 (S_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: 240 Temperature: 1.200000 Total energy: -615.715583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.715583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.115583 (E_RNA) where: Base-Base interactions energy: -332.323 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.982 local terms energy: -188.810755 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: -93.600 (S_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: 240 Temperature: 1.250000 Total energy: -669.118750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.118750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718750 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.978 local terms energy: -204.291326 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: -86.400 (S_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: 240 Temperature: 1.300000 Total energy: -585.286360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486360 (E_RNA) where: Base-Base interactions energy: -304.283 where: short stacking energy: -140.721 Base-Backbone interact. energy: 1.564 local terms energy: -190.767867 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: -91.800 (S_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: 240 Temperature: 1.350000 Total energy: -536.918573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.118573 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.666 local terms energy: -163.771240 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: -82.800 (S_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: 241 Temperature: 0.900000 Total energy: -994.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.564108 (E_RNA) where: Base-Base interactions energy: -601.121 where: short stacking energy: -266.757 Base-Backbone interact. energy: 0.325 local terms energy: -299.768509 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -951.229736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.229736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.629736 (E_RNA) where: Base-Base interactions energy: -573.115 where: short stacking energy: -242.892 Base-Backbone interact. energy: -1.518 local terms energy: -282.997022 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -955.708577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.708577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.908577 (E_RNA) where: Base-Base interactions energy: -599.881 where: short stacking energy: -228.418 Base-Backbone interact. energy: -2.647 local terms energy: -261.379993 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: -91.800 (S_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: 241 Temperature: 1.050000 Total energy: -873.148906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.348906 (E_RNA) where: Base-Base interactions energy: -525.747 where: short stacking energy: -236.095 Base-Backbone interact. energy: 1.978 local terms energy: -257.579675 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: -91.800 (S_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: 241 Temperature: 1.100000 Total energy: -861.591345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.591345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991345 (E_RNA) where: Base-Base interactions energy: -520.625 where: short stacking energy: -220.149 Base-Backbone interact. energy: -1.909 local terms energy: -245.457203 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: -93.600 (S_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: 241 Temperature: 1.150000 Total energy: -800.233616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.233616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.633616 (E_RNA) where: Base-Base interactions energy: -475.828 where: short stacking energy: -207.629 Base-Backbone interact. energy: 0.118 local terms energy: -230.924201 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -93.600 (S_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: 241 Temperature: 1.200000 Total energy: -620.266468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.266468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866468 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -158.657 Base-Backbone interact. energy: 0.356 local terms energy: -210.271101 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -654.463645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.463645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863645 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -157.327 Base-Backbone interact. energy: -1.225 local terms energy: -207.122404 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: -93.600 (S_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: 241 Temperature: 1.300000 Total energy: -575.713962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513962 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -134.949 Base-Backbone interact. energy: -1.129 local terms energy: -203.985909 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: -88.200 (S_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: 241 Temperature: 1.350000 Total energy: -548.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.806071 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.871 local terms energy: -182.081342 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: -86.400 (S_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: 242 Temperature: 0.900000 Total energy: -997.814181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.814181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.014181 (E_RNA) where: Base-Base interactions energy: -626.126 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.260 local terms energy: -279.628435 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -948.108451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.108451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.508451 (E_RNA) where: Base-Base interactions energy: -586.228 where: short stacking energy: -236.639 Base-Backbone interact. energy: -0.351 local terms energy: -267.929402 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -942.660769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.660769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.860769 (E_RNA) where: Base-Base interactions energy: -590.363 where: short stacking energy: -231.671 Base-Backbone interact. energy: -3.852 local terms energy: -256.645584 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: -91.800 (S_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: 242 Temperature: 1.050000 Total energy: -871.313337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.513337 (E_RNA) where: Base-Base interactions energy: -531.113 where: short stacking energy: -211.050 Base-Backbone interact. energy: -2.203 local terms energy: -246.197362 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -91.800 (S_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: 242 Temperature: 1.100000 Total energy: -868.260994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.260994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.660994 (E_RNA) where: Base-Base interactions energy: -519.919 where: short stacking energy: -236.881 Base-Backbone interact. energy: 0.759 local terms energy: -255.500483 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -93.600 (S_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: 242 Temperature: 1.150000 Total energy: -798.869926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.669926 (E_RNA) where: Base-Base interactions energy: -474.464 where: short stacking energy: -199.260 Base-Backbone interact. energy: -0.953 local terms energy: -235.252888 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -669.956108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.956108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756108 (E_RNA) where: Base-Base interactions energy: -382.527 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.654 local terms energy: -198.574760 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: -88.200 (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: 242 Temperature: 1.250000 Total energy: -606.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650639 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.298 local terms energy: -205.899069 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: -93.600 (S_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: 242 Temperature: 1.300000 Total energy: -583.773684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973684 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.965 local terms energy: -183.786466 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: -91.800 (S_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: 242 Temperature: 1.350000 Total energy: -561.413146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.813146 (E_RNA) where: Base-Base interactions energy: -290.892 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.583 local terms energy: -177.503555 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: -93.600 (S_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: 243 Temperature: 0.900000 Total energy: -995.279045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.279045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.679045 (E_RNA) where: Base-Base interactions energy: -613.814 where: short stacking energy: -248.131 Base-Backbone interact. energy: -0.572 local terms energy: -287.293679 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -979.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.352174 (E_RNA) where: Base-Base interactions energy: -621.068 where: short stacking energy: -231.917 Base-Backbone interact. energy: -0.215 local terms energy: -266.069178 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -937.055075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.055075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.255075 (E_RNA) where: Base-Base interactions energy: -571.207 where: short stacking energy: -237.533 Base-Backbone interact. energy: -0.348 local terms energy: -273.700722 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: -91.800 (S_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: 243 Temperature: 1.050000 Total energy: -880.052101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.052101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.252101 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.415 local terms energy: -251.777257 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -73.726 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -860.545924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.545924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.545924 (E_RNA) where: Base-Base interactions energy: -518.581 where: short stacking energy: -220.806 Base-Backbone interact. energy: -1.205 local terms energy: -250.759532 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -768.857598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.857598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.057598 (E_RNA) where: Base-Base interactions energy: -455.628 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.017 local terms energy: -221.412760 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -636.907741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.907741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707741 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -146.692 Base-Backbone interact. energy: 0.055 local terms energy: -206.287798 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: -88.200 (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: 243 Temperature: 1.250000 Total energy: -585.956931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156931 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -140.046 Base-Backbone interact. energy: 0.326 local terms energy: -203.281464 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: -91.800 (S_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: 243 Temperature: 1.300000 Total energy: -534.420240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.420240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.420240 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -109.533 Base-Backbone interact. energy: -1.579 local terms energy: -172.244311 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: -90.000 (S_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: 243 Temperature: 1.350000 Total energy: -581.194409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594409 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -127.036 Base-Backbone interact. energy: -1.058 local terms energy: -166.243372 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: -93.600 (S_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: 244 Temperature: 0.900000 Total energy: -989.692571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.692571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.092571 (E_RNA) where: Base-Base interactions energy: -625.120 where: short stacking energy: -258.288 Base-Backbone interact. energy: -1.027 local terms energy: -269.946165 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -972.699409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.699409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.099409 (E_RNA) where: Base-Base interactions energy: -619.099 where: short stacking energy: -238.350 Base-Backbone interact. energy: -2.166 local terms energy: -257.835199 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -943.144653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.144653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.144653 (E_RNA) where: Base-Base interactions energy: -580.069 where: short stacking energy: -250.856 Base-Backbone interact. energy: -0.829 local terms energy: -272.246630 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -90.000 (S_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: 244 Temperature: 1.050000 Total energy: -865.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.086311 (E_RNA) where: Base-Base interactions energy: -515.061 where: short stacking energy: -223.986 Base-Backbone interact. energy: -3.223 local terms energy: -253.802980 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -857.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.676236 (E_RNA) where: Base-Base interactions energy: -506.593 where: short stacking energy: -224.411 Base-Backbone interact. energy: -1.601 local terms energy: -257.481377 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -803.778409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.778409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.978409 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.623 local terms energy: -236.998614 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -667.259289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.259289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459289 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.385 local terms energy: -199.038334 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -590.464086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464086 (E_RNA) where: Base-Base interactions energy: -295.953 where: short stacking energy: -133.710 Base-Backbone interact. energy: 1.504 local terms energy: -206.014790 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: -90.000 (S_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: 244 Temperature: 1.300000 Total energy: -597.374645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.774645 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -132.344 Base-Backbone interact. energy: -1.688 local terms energy: -174.950225 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: -93.600 (S_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: 244 Temperature: 1.350000 Total energy: -567.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790320 (E_RNA) where: Base-Base interactions energy: -298.349 where: short stacking energy: -123.035 Base-Backbone interact. energy: 0.221 local terms energy: -175.662522 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: -93.600 (S_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: 245 Temperature: 0.900000 Total energy: -993.947909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.947909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.947909 (E_RNA) where: Base-Base interactions energy: -618.423 where: short stacking energy: -263.561 Base-Backbone interact. energy: 0.182 local terms energy: -285.706841 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -83.652 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -963.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.082393 (E_RNA) where: Base-Base interactions energy: -598.453 where: short stacking energy: -238.243 Base-Backbone interact. energy: -2.632 local terms energy: -268.997322 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -939.471939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.671939 (E_RNA) where: Base-Base interactions energy: -574.562 where: short stacking energy: -232.549 Base-Backbone interact. energy: -0.305 local terms energy: -272.804913 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: -91.800 (S_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: 245 Temperature: 1.050000 Total energy: -892.279944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.279944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.079944 (E_RNA) where: Base-Base interactions energy: -533.322 where: short stacking energy: -218.910 Base-Backbone interact. energy: -0.470 local terms energy: -270.287957 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: -88.200 (S_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: 245 Temperature: 1.100000 Total energy: -851.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.225671 (E_RNA) where: Base-Base interactions energy: -519.113 where: short stacking energy: -237.381 Base-Backbone interact. energy: -1.879 local terms energy: -240.232899 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -795.108495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.108495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.308495 (E_RNA) where: Base-Base interactions energy: -463.385 where: short stacking energy: -206.122 Base-Backbone interact. energy: 1.076 local terms energy: -240.999797 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -696.639684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039684 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -177.660 Base-Backbone interact. energy: 0.091 local terms energy: -213.095946 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -93.600 (S_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: 245 Temperature: 1.250000 Total energy: -595.167438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967438 (E_RNA) where: Base-Base interactions energy: -296.418 where: short stacking energy: -125.347 Base-Backbone interact. energy: 0.745 local terms energy: -211.294315 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -590.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038776 (E_RNA) where: Base-Base interactions energy: -298.556 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.436 local terms energy: -200.046742 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: -91.800 (S_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: 245 Temperature: 1.350000 Total energy: -554.201301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601301 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -133.354 Base-Backbone interact. energy: -1.592 local terms energy: -166.996278 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 0.900000 Total energy: -1007.159140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.159140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.559140 (E_RNA) where: Base-Base interactions energy: -626.937 where: short stacking energy: -236.193 Base-Backbone interact. energy: -0.094 local terms energy: -286.528232 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -969.318755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.318755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.718755 (E_RNA) where: Base-Base interactions energy: -608.194 where: short stacking energy: -244.462 Base-Backbone interact. energy: -2.029 local terms energy: -265.496028 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 1.000000 Total energy: -879.226571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.226571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.426571 (E_RNA) where: Base-Base interactions energy: -537.032 where: short stacking energy: -246.383 Base-Backbone interact. energy: -1.703 local terms energy: -248.692080 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -910.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.201238 (E_RNA) where: Base-Base interactions energy: -564.390 where: short stacking energy: -235.674 Base-Backbone interact. energy: -0.752 local terms energy: -252.059387 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 1.100000 Total energy: -883.075611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.075611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.275611 (E_RNA) where: Base-Base interactions energy: -528.542 where: short stacking energy: -227.296 Base-Backbone interact. energy: -1.061 local terms energy: -261.673317 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -789.406458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.406458 (E_RNA) where: Base-Base interactions energy: -478.282 where: short stacking energy: -197.845 Base-Backbone interact. energy: -1.295 local terms energy: -219.829338 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -654.140214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.140214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540214 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -161.249 Base-Backbone interact. energy: 0.813 local terms energy: -201.164465 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 1.250000 Total energy: -601.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775376 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -137.916 Base-Backbone interact. energy: 0.539 local terms energy: -197.043521 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 1.300000 Total energy: -564.082581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482581 (E_RNA) where: Base-Base interactions energy: -291.051 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.111 local terms energy: -179.320139 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: -93.600 (S_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: 246 Temperature: 1.350000 Total energy: -563.201211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801211 (E_RNA) where: Base-Base interactions energy: -298.055 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.975 local terms energy: -177.771765 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: -86.400 (S_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: 247 Temperature: 0.900000 Total energy: -992.746681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.746681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.946681 (E_RNA) where: Base-Base interactions energy: -628.621 where: short stacking energy: -249.633 Base-Backbone interact. energy: -0.628 local terms energy: -271.697820 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -955.874514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.874514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.274514 (E_RNA) where: Base-Base interactions energy: -598.711 where: short stacking energy: -229.968 Base-Backbone interact. energy: -2.382 local terms energy: -261.181381 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: -93.600 (S_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: 247 Temperature: 1.000000 Total energy: -912.036972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.036972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.436972 (E_RNA) where: Base-Base interactions energy: -572.599 where: short stacking energy: -256.569 Base-Backbone interact. energy: 1.220 local terms energy: -247.057744 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -871.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.239339 (E_RNA) where: Base-Base interactions energy: -538.293 where: short stacking energy: -203.998 Base-Backbone interact. energy: 0.448 local terms energy: -241.394012 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: -91.800 (S_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: 247 Temperature: 1.100000 Total energy: -847.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.905407 (E_RNA) where: Base-Base interactions energy: -518.758 where: short stacking energy: -221.757 Base-Backbone interact. energy: -1.089 local terms energy: -234.058127 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -794.094529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.094529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494529 (E_RNA) where: Base-Base interactions energy: -452.221 where: short stacking energy: -191.052 Base-Backbone interact. energy: 1.652 local terms energy: -249.925939 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -640.876594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.876594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076594 (E_RNA) where: Base-Base interactions energy: -340.783 where: short stacking energy: -135.342 Base-Backbone interact. energy: 0.827 local terms energy: -209.120490 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -622.232744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.232744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432744 (E_RNA) where: Base-Base interactions energy: -329.370 where: short stacking energy: -154.295 Base-Backbone interact. energy: -2.023 local terms energy: -199.040322 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: -91.800 (S_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: 247 Temperature: 1.300000 Total energy: -575.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.926296 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -124.416 Base-Backbone interact. energy: 0.545 local terms energy: -188.957860 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: -93.600 (S_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: 247 Temperature: 1.350000 Total energy: -544.851060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.451060 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -118.851 Base-Backbone interact. energy: 2.534 local terms energy: -184.801632 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -991.324273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.324273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.524273 (E_RNA) where: Base-Base interactions energy: -617.680 where: short stacking energy: -249.239 Base-Backbone interact. energy: 2.627 local terms energy: -284.471296 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -958.912847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.912847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.312847 (E_RNA) where: Base-Base interactions energy: -596.858 where: short stacking energy: -241.500 Base-Backbone interact. energy: -2.463 local terms energy: -265.991764 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: -93.600 (S_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: 248 Temperature: 1.000000 Total energy: -910.820302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.820302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.820302 (E_RNA) where: Base-Base interactions energy: -562.381 where: short stacking energy: -238.659 Base-Backbone interact. energy: 0.010 local terms energy: -258.449027 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: -90.000 (S_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: 248 Temperature: 1.050000 Total energy: -886.288410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.288410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.688410 (E_RNA) where: Base-Base interactions energy: -540.872 where: short stacking energy: -225.438 Base-Backbone interact. energy: -0.506 local terms energy: -251.310109 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: -93.600 (S_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: 248 Temperature: 1.100000 Total energy: -854.708972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.708972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508972 (E_RNA) where: Base-Base interactions energy: -511.126 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.809 local terms energy: -254.573935 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -774.330980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.330980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.130980 (E_RNA) where: Base-Base interactions energy: -471.670 where: short stacking energy: -201.005 Base-Backbone interact. energy: -1.026 local terms energy: -213.435528 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -632.504621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.504621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504621 (E_RNA) where: Base-Base interactions energy: -339.023 where: short stacking energy: -173.155 Base-Backbone interact. energy: -1.083 local terms energy: -202.398734 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: -90.000 (S_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: 248 Temperature: 1.250000 Total energy: -616.245785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445785 (E_RNA) where: Base-Base interactions energy: -338.652 where: short stacking energy: -157.441 Base-Backbone interact. energy: -1.264 local terms energy: -184.529483 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: -91.800 (S_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: 248 Temperature: 1.300000 Total energy: -568.808588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.208588 (E_RNA) where: Base-Base interactions energy: -283.106 where: short stacking energy: -123.341 Base-Backbone interact. energy: -2.263 local terms energy: -189.840168 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: -93.600 (S_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: 248 Temperature: 1.350000 Total energy: -549.897173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.697173 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.535 local terms energy: -168.087695 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -994.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.829707 (E_RNA) where: Base-Base interactions energy: -610.162 where: short stacking energy: -242.350 Base-Backbone interact. energy: -0.695 local terms energy: -291.972419 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -957.415374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.415374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.615374 (E_RNA) where: Base-Base interactions energy: -600.545 where: short stacking energy: -238.016 Base-Backbone interact. energy: -1.599 local terms energy: -263.471627 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: -91.800 (S_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: 249 Temperature: 1.000000 Total energy: -924.759724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.759724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.959724 (E_RNA) where: Base-Base interactions energy: -559.298 where: short stacking energy: -236.473 Base-Backbone interact. energy: 0.599 local terms energy: -274.260498 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -91.800 (S_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: 249 Temperature: 1.050000 Total energy: -855.020045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.020045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.220045 (E_RNA) where: Base-Base interactions energy: -511.704 where: short stacking energy: -223.714 Base-Backbone interact. energy: -1.199 local terms energy: -250.317509 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -91.800 (S_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: 249 Temperature: 1.100000 Total energy: -865.803807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.803807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.003807 (E_RNA) where: Base-Base interactions energy: -529.656 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.719 local terms energy: -243.629294 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -91.800 (S_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: -741.616129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.616129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.016129 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -182.720 Base-Backbone interact. energy: 0.576 local terms energy: -214.572635 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -672.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908239 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.497 local terms energy: -233.154280 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -90.000 (S_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: -616.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614259 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -139.834 Base-Backbone interact. energy: -1.055 local terms energy: -195.582896 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: -88.200 (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: 249 Temperature: 1.300000 Total energy: -584.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604456 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.427 local terms energy: -179.488178 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: -91.800 (S_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: 249 Temperature: 1.350000 Total energy: -561.752912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.752912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952912 (E_RNA) where: Base-Base interactions energy: -288.234 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.773 local terms energy: -180.945926 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -989.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.939640 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -242.524 Base-Backbone interact. energy: -1.960 local terms energy: -294.179535 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -991.353656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.353656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.553656 (E_RNA) where: Base-Base interactions energy: -608.018 where: short stacking energy: -245.512 Base-Backbone interact. energy: 0.013 local terms energy: -291.548710 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: -91.800 (S_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: -895.321863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.321863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.721863 (E_RNA) where: Base-Base interactions energy: -528.294 where: short stacking energy: -228.363 Base-Backbone interact. energy: -1.437 local terms energy: -271.990790 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -865.011233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.011233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.011233 (E_RNA) where: Base-Base interactions energy: -515.513 where: short stacking energy: -221.247 Base-Backbone interact. energy: -1.132 local terms energy: -258.365494 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -90.000 (S_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: 250 Temperature: 1.100000 Total energy: -850.741208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.741208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.941208 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -191.149 Base-Backbone interact. energy: -2.595 local terms energy: -248.244148 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -53.480 Dist. restrs. and SS energy: -91.800 (S_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: -743.562308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.562308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.762308 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -163.936 Base-Backbone interact. energy: 0.690 local terms energy: -232.557375 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -663.047327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447327 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.284 local terms energy: -204.082937 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -573.014749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.014749 (E_RNA) where: Base-Base interactions energy: -315.955 where: short stacking energy: -133.059 Base-Backbone interact. energy: 2.194 local terms energy: -169.253818 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: -90.000 (S_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: 250 Temperature: 1.300000 Total energy: -571.926084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.726084 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -142.580 Base-Backbone interact. energy: 2.967 local terms energy: -180.822193 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -542.755592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.755592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.755592 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -139.048 Base-Backbone interact. energy: 0.154 local terms energy: -160.649737 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -983.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.085859 (E_RNA) where: Base-Base interactions energy: -621.952 where: short stacking energy: -248.659 Base-Backbone interact. energy: -5.242 local terms energy: -262.892129 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -969.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.237402 (E_RNA) where: Base-Base interactions energy: -594.098 where: short stacking energy: -259.920 Base-Backbone interact. energy: -0.109 local terms energy: -282.030086 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: -93.600 (S_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: -874.680827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.680827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.880827 (E_RNA) where: Base-Base interactions energy: -515.296 where: short stacking energy: -238.473 Base-Backbone interact. energy: -2.378 local terms energy: -265.206900 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: -91.800 (S_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: -876.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.119972 (E_RNA) where: Base-Base interactions energy: -533.385 where: short stacking energy: -223.890 Base-Backbone interact. energy: -0.894 local terms energy: -248.841523 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: -93.600 (S_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: 251 Temperature: 1.100000 Total energy: -858.300656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.300656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.700656 (E_RNA) where: Base-Base interactions energy: -524.555 where: short stacking energy: -200.113 Base-Backbone interact. energy: 0.067 local terms energy: -240.212992 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: -93.600 (S_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: -746.153632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.153632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.553632 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.760 local terms energy: -233.189962 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -700.297117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.297117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.097117 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -171.469 Base-Backbone interact. energy: 0.419 local terms energy: -218.544237 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -598.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.361159 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -162.172 Base-Backbone interact. energy: 0.575 local terms energy: -190.103161 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -561.766924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.766924 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -128.467 Base-Backbone interact. energy: 0.476 local terms energy: -174.179333 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -535.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.095537 (E_RNA) where: Base-Base interactions energy: -265.353 where: short stacking energy: -122.559 Base-Backbone interact. energy: 0.831 local terms energy: -179.573665 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -986.185151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.185151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.585151 (E_RNA) where: Base-Base interactions energy: -611.827 where: short stacking energy: -246.500 Base-Backbone interact. energy: -1.912 local terms energy: -278.846258 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -950.343820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.343820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.743820 (E_RNA) where: Base-Base interactions energy: -600.302 where: short stacking energy: -239.042 Base-Backbone interact. energy: 2.219 local terms energy: -258.661024 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: -93.600 (S_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: 252 Temperature: 1.000000 Total energy: -925.818630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.818630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.218630 (E_RNA) where: Base-Base interactions energy: -553.469 where: short stacking energy: -255.796 Base-Backbone interact. energy: -0.890 local terms energy: -277.859339 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -846.474328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.474328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.674328 (E_RNA) where: Base-Base interactions energy: -517.964 where: short stacking energy: -207.090 Base-Backbone interact. energy: -1.058 local terms energy: -235.651766 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: -91.800 (S_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: 252 Temperature: 1.100000 Total energy: -875.340708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.340708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.740708 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -220.821 Base-Backbone interact. energy: -0.705 local terms energy: -266.102218 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: -93.600 (S_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: -712.202165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.202165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402165 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -174.663 Base-Backbone interact. energy: -2.520 local terms energy: -205.649597 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -764.569093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.569093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.369093 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.372 local terms energy: -229.724448 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -623.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864355 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.518 local terms energy: -192.822880 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -566.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.274249 (E_RNA) where: Base-Base interactions energy: -294.193 where: short stacking energy: -130.276 Base-Backbone interact. energy: 1.652 local terms energy: -183.734007 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: -90.000 (S_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: 252 Temperature: 1.350000 Total energy: -552.736095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736095 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -127.383 Base-Backbone interact. energy: 0.781 local terms energy: -174.196205 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -980.215949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.215949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.215949 (E_RNA) where: Base-Base interactions energy: -620.908 where: short stacking energy: -252.087 Base-Backbone interact. energy: -2.440 local terms energy: -266.867435 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: -90.000 (S_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: 253 Temperature: 0.950000 Total energy: -950.361140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.361140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.761140 (E_RNA) where: Base-Base interactions energy: -585.309 where: short stacking energy: -241.377 Base-Backbone interact. energy: 0.044 local terms energy: -271.495686 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: -93.600 (S_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: 253 Temperature: 1.000000 Total energy: -902.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.799596 (E_RNA) where: Base-Base interactions energy: -545.368 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.242 local terms energy: -265.189808 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -91.800 (S_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: 253 Temperature: 1.050000 Total energy: -882.443407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.443407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.843407 (E_RNA) where: Base-Base interactions energy: -532.563 where: short stacking energy: -224.460 Base-Backbone interact. energy: 2.250 local terms energy: -258.530736 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -896.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.892025 (E_RNA) where: Base-Base interactions energy: -552.606 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.308 local terms energy: -256.978456 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -792.091103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.091103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.291103 (E_RNA) where: Base-Base interactions energy: -468.788 where: short stacking energy: -223.157 Base-Backbone interact. energy: 0.966 local terms energy: -232.468842 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -91.800 (S_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: 253 Temperature: 1.200000 Total energy: -708.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.736121 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -166.746 Base-Backbone interact. energy: -1.915 local terms energy: -221.481942 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: -93.600 (S_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: 253 Temperature: 1.250000 Total energy: -639.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599759 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.888 local terms energy: -193.953936 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: -93.600 (S_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: -583.807199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.807199 (E_RNA) where: Base-Base interactions energy: -293.681 where: short stacking energy: -128.549 Base-Backbone interact. energy: 2.600 local terms energy: -202.726680 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: -90.000 (S_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: 253 Temperature: 1.350000 Total energy: -587.888567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288567 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.645 local terms energy: -169.954407 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -973.763394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.763394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.163394 (E_RNA) where: Base-Base interactions energy: -618.471 where: short stacking energy: -234.662 Base-Backbone interact. energy: -1.390 local terms energy: -260.302121 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -946.825063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.825063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.025063 (E_RNA) where: Base-Base interactions energy: -574.661 where: short stacking energy: -236.916 Base-Backbone interact. energy: -0.724 local terms energy: -279.639772 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: -91.800 (S_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: -918.909214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.909214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.309214 (E_RNA) where: Base-Base interactions energy: -572.608 where: short stacking energy: -237.859 Base-Backbone interact. energy: -0.429 local terms energy: -252.272692 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -883.950535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.950535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.350535 (E_RNA) where: Base-Base interactions energy: -522.034 where: short stacking energy: -220.884 Base-Backbone interact. energy: -0.310 local terms energy: -268.006253 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: -93.600 (S_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: 254 Temperature: 1.100000 Total energy: -855.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023009 (E_RNA) where: Base-Base interactions energy: -542.632 where: short stacking energy: -217.178 Base-Backbone interact. energy: -1.247 local terms energy: -221.143765 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: -90.000 (S_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: 254 Temperature: 1.150000 Total energy: -743.163553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.163553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.563553 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -187.581 Base-Backbone interact. energy: -1.139 local terms energy: -232.862315 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -693.531412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.531412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731412 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.455 local terms energy: -232.917684 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: -91.800 (S_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: 254 Temperature: 1.250000 Total energy: -659.821902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.821902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821902 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -140.051 Base-Backbone interact. energy: 0.040 local terms energy: -195.883484 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: -90.000 (S_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: 254 Temperature: 1.300000 Total energy: -564.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408087 (E_RNA) where: Base-Base interactions energy: -283.409 where: short stacking energy: -121.533 Base-Backbone interact. energy: 0.475 local terms energy: -191.473704 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: -90.000 (S_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: -542.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503434 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -116.118 Base-Backbone interact. energy: -1.085 local terms energy: -159.008910 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -983.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.004849 (E_RNA) where: Base-Base interactions energy: -605.767 where: short stacking energy: -238.534 Base-Backbone interact. energy: -3.232 local terms energy: -281.005973 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -936.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.519939 (E_RNA) where: Base-Base interactions energy: -570.417 where: short stacking energy: -258.087 Base-Backbone interact. energy: -1.255 local terms energy: -270.848069 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: -93.600 (S_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: -926.299171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.299171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.499171 (E_RNA) where: Base-Base interactions energy: -579.450 where: short stacking energy: -225.601 Base-Backbone interact. energy: -0.941 local terms energy: -254.107813 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: -91.800 (S_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: 255 Temperature: 1.050000 Total energy: -898.530830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.530830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.730830 (E_RNA) where: Base-Base interactions energy: -555.798 where: short stacking energy: -222.948 Base-Backbone interact. energy: -3.250 local terms energy: -247.683357 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -843.615590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.615590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.015590 (E_RNA) where: Base-Base interactions energy: -503.914 where: short stacking energy: -203.895 Base-Backbone interact. energy: 1.989 local terms energy: -248.090265 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: -93.600 (S_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: 255 Temperature: 1.150000 Total energy: -761.442560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.442560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.642560 (E_RNA) where: Base-Base interactions energy: -457.079 where: short stacking energy: -196.067 Base-Backbone interact. energy: -2.932 local terms energy: -209.631439 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: -91.800 (S_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: 255 Temperature: 1.200000 Total energy: -674.292116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292116 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -157.795 Base-Backbone interact. energy: -1.844 local terms energy: -224.277026 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -582.469777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669777 (E_RNA) where: Base-Base interactions energy: -291.816 where: short stacking energy: -136.769 Base-Backbone interact. energy: 0.989 local terms energy: -199.843313 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -587.271829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.271829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.471829 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.351 local terms energy: -176.224996 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: -91.800 (S_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: -563.479387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.879387 (E_RNA) where: Base-Base interactions energy: -283.760 where: short stacking energy: -132.441 Base-Backbone interact. energy: -1.382 local terms energy: -184.736859 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -985.429397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.429397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.829397 (E_RNA) where: Base-Base interactions energy: -599.025 where: short stacking energy: -244.625 Base-Backbone interact. energy: -3.508 local terms energy: -289.295838 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -964.348430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.348430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.748430 (E_RNA) where: Base-Base interactions energy: -583.592 where: short stacking energy: -240.276 Base-Backbone interact. energy: -0.223 local terms energy: -286.933712 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: -93.600 (S_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: 256 Temperature: 1.000000 Total energy: -914.667939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.667939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.867939 (E_RNA) where: Base-Base interactions energy: -552.029 where: short stacking energy: -237.498 Base-Backbone interact. energy: -0.838 local terms energy: -270.000933 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -877.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.673765 (E_RNA) where: Base-Base interactions energy: -524.945 where: short stacking energy: -213.472 Base-Backbone interact. energy: -1.475 local terms energy: -259.254657 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -804.599914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.599914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.999914 (E_RNA) where: Base-Base interactions energy: -475.097 where: short stacking energy: -210.613 Base-Backbone interact. energy: 2.426 local terms energy: -238.328928 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -93.600 (S_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: 256 Temperature: 1.150000 Total energy: -765.760352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.760352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760352 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -210.323 Base-Backbone interact. energy: -1.027 local terms energy: -226.869127 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: -90.000 (S_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: 256 Temperature: 1.200000 Total energy: -665.923230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.923230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923230 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -175.664 Base-Backbone interact. energy: -1.991 local terms energy: -202.118176 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -588.673308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873308 (E_RNA) where: Base-Base interactions energy: -297.147 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.530 local terms energy: -199.196412 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -574.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740908 (E_RNA) where: Base-Base interactions energy: -287.132 where: short stacking energy: -125.176 Base-Backbone interact. energy: -1.090 local terms energy: -194.518411 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -624.709521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.709521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909521 (E_RNA) where: Base-Base interactions energy: -340.055 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.305 local terms energy: -192.549792 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -975.281599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.281599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.281599 (E_RNA) where: Base-Base interactions energy: -618.429 where: short stacking energy: -234.414 Base-Backbone interact. energy: -0.823 local terms energy: -266.030356 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: -90.000 (S_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: 257 Temperature: 0.950000 Total energy: -955.413787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.413787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.613787 (E_RNA) where: Base-Base interactions energy: -583.865 where: short stacking energy: -242.334 Base-Backbone interact. energy: -0.163 local terms energy: -279.586113 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: -91.800 (S_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: 257 Temperature: 1.000000 Total energy: -934.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.277166 (E_RNA) where: Base-Base interactions energy: -569.636 where: short stacking energy: -241.970 Base-Backbone interact. energy: 0.073 local terms energy: -274.713519 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -850.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.883547 (E_RNA) where: Base-Base interactions energy: -507.952 where: short stacking energy: -216.889 Base-Backbone interact. energy: -0.918 local terms energy: -248.014215 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -800.630843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.630843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.030843 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -195.437 Base-Backbone interact. energy: -0.441 local terms energy: -222.417590 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -696.419685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.419685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819685 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.559 local terms energy: -224.486918 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -731.371836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.771836 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -167.495 Base-Backbone interact. energy: -1.988 local terms energy: -219.643775 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -93.600 (S_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: 257 Temperature: 1.250000 Total energy: -611.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700853 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.382 local terms energy: -205.786005 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -568.779690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.779690 (E_RNA) where: Base-Base interactions energy: -290.642 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.439 local terms energy: -187.698888 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -559.014169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414169 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -133.155 Base-Backbone interact. energy: -1.238 local terms energy: -165.578906 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -987.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.167463 (E_RNA) where: Base-Base interactions energy: -600.942 where: short stacking energy: -246.989 Base-Backbone interact. energy: -2.151 local terms energy: -291.073956 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -971.901490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.901490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.301490 (E_RNA) where: Base-Base interactions energy: -589.922 where: short stacking energy: -246.487 Base-Backbone interact. energy: -0.405 local terms energy: -287.974713 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: -93.600 (S_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: -916.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.649513 (E_RNA) where: Base-Base interactions energy: -537.348 where: short stacking energy: -231.285 Base-Backbone interact. energy: 0.356 local terms energy: -287.658015 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -91.800 (S_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: 258 Temperature: 1.050000 Total energy: -852.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.084024 (E_RNA) where: Base-Base interactions energy: -502.493 where: short stacking energy: -196.122 Base-Backbone interact. energy: -2.249 local terms energy: -254.341972 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -794.498706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.498706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.698706 (E_RNA) where: Base-Base interactions energy: -462.297 where: short stacking energy: -210.675 Base-Backbone interact. energy: -1.355 local terms energy: -239.047352 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -707.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410796 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -176.304 Base-Backbone interact. energy: 1.536 local terms energy: -225.397371 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -687.643546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643546 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.978 local terms energy: -226.729240 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -90.000 (S_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: 258 Temperature: 1.250000 Total energy: -573.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036736 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -118.535 Base-Backbone interact. energy: -2.625 local terms energy: -200.715208 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -592.569989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769989 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -129.649 Base-Backbone interact. energy: 0.927 local terms energy: -209.872847 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: -91.800 (S_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: 258 Temperature: 1.350000 Total energy: -574.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237821 (E_RNA) where: Base-Base interactions energy: -300.296 where: short stacking energy: -134.676 Base-Backbone interact. energy: 1.554 local terms energy: -182.495916 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -990.400076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.400076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.600076 (E_RNA) where: Base-Base interactions energy: -613.077 where: short stacking energy: -236.721 Base-Backbone interact. energy: -3.104 local terms energy: -282.419450 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -954.913629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.913629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.313629 (E_RNA) where: Base-Base interactions energy: -577.743 where: short stacking energy: -253.852 Base-Backbone interact. energy: -0.701 local terms energy: -282.869241 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: -93.600 (S_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: -919.167700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.167700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.167700 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -245.913 Base-Backbone interact. energy: -1.805 local terms energy: -269.795514 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -848.453718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.453718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.053718 (E_RNA) where: Base-Base interactions energy: -516.490 where: short stacking energy: -223.652 Base-Backbone interact. energy: -1.257 local terms energy: -244.307022 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -806.636562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.636562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.036562 (E_RNA) where: Base-Base interactions energy: -465.535 where: short stacking energy: -204.813 Base-Backbone interact. energy: 1.509 local terms energy: -249.011204 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -737.408617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.408617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.808617 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -184.241 Base-Backbone interact. energy: 0.362 local terms energy: -232.572844 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -93.600 (S_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: -708.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.588675 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -170.740 Base-Backbone interact. energy: 0.061 local terms energy: -215.745285 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -614.833737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233737 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.746 local terms energy: -177.860766 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: -93.600 (S_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: 259 Temperature: 1.300000 Total energy: -600.336167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336167 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -150.238 Base-Backbone interact. energy: -2.955 local terms energy: -176.021164 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: -90.000 (S_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: 259 Temperature: 1.350000 Total energy: -557.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769673 (E_RNA) where: Base-Base interactions energy: -301.419 where: short stacking energy: -128.720 Base-Backbone interact. energy: -1.519 local terms energy: -160.831648 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -985.085816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.085816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.485816 (E_RNA) where: Base-Base interactions energy: -611.817 where: short stacking energy: -249.954 Base-Backbone interact. energy: -2.609 local terms energy: -277.060270 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -965.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.500917 (E_RNA) where: Base-Base interactions energy: -598.314 where: short stacking energy: -239.107 Base-Backbone interact. energy: -1.134 local terms energy: -276.052247 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -90.000 (S_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: -922.855017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.855017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.055017 (E_RNA) where: Base-Base interactions energy: -550.602 where: short stacking energy: -247.122 Base-Backbone interact. energy: -2.637 local terms energy: -277.815923 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -79.865 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -838.235428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.235428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.435428 (E_RNA) where: Base-Base interactions energy: -512.353 where: short stacking energy: -212.799 Base-Backbone interact. energy: 0.696 local terms energy: -234.779350 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -872.077064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.077064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.077064 (E_RNA) where: Base-Base interactions energy: -521.481 where: short stacking energy: -238.268 Base-Backbone interact. energy: 0.570 local terms energy: -261.166059 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -757.727863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.727863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.727863 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -189.262 Base-Backbone interact. energy: -2.450 local terms energy: -243.151770 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: -90.000 (S_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: 260 Temperature: 1.200000 Total energy: -662.502958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.502958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702958 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.721 local terms energy: -218.427749 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: -91.800 (S_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: 260 Temperature: 1.250000 Total energy: -598.342684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542684 (E_RNA) where: Base-Base interactions energy: -319.288 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.244 local terms energy: -187.009994 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -571.632793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.632793 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.019 local terms energy: -167.728730 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: -90.000 (S_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: 260 Temperature: 1.350000 Total energy: -542.048604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448604 (E_RNA) where: Base-Base interactions energy: -277.996 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.128 local terms energy: -170.580912 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -981.416129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.416129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.816129 (E_RNA) where: Base-Base interactions energy: -602.779 where: short stacking energy: -252.666 Base-Backbone interact. energy: -3.745 local terms energy: -281.291955 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -966.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.390741 (E_RNA) where: Base-Base interactions energy: -588.000 where: short stacking energy: -235.432 Base-Backbone interact. energy: 1.728 local terms energy: -287.118557 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -964.538880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.538880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.738880 (E_RNA) where: Base-Base interactions energy: -606.822 where: short stacking energy: -236.888 Base-Backbone interact. energy: 2.229 local terms energy: -268.146185 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: -91.800 (S_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: 261 Temperature: 1.050000 Total energy: -897.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.734196 (E_RNA) where: Base-Base interactions energy: -545.474 where: short stacking energy: -218.463 Base-Backbone interact. energy: -0.454 local terms energy: -257.806169 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -845.829154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.829154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.229154 (E_RNA) where: Base-Base interactions energy: -520.053 where: short stacking energy: -217.476 Base-Backbone interact. energy: 0.561 local terms energy: -232.737143 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -771.062373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.062373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.262373 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -183.051 Base-Backbone interact. energy: 3.944 local terms energy: -250.207384 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -682.776579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.776579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976579 (E_RNA) where: Base-Base interactions energy: -344.436 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.505 local terms energy: -246.036341 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -91.800 (S_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: 261 Temperature: 1.250000 Total energy: -596.356351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.556351 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -147.879 Base-Backbone interact. energy: 0.773 local terms energy: -201.283008 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -584.287494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.487494 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.459 local terms energy: -193.516290 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: -91.800 (S_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: 261 Temperature: 1.350000 Total energy: -543.054094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054094 (E_RNA) where: Base-Base interactions energy: -279.064 where: short stacking energy: -126.764 Base-Backbone interact. energy: 1.389 local terms energy: -175.378988 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -978.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.936226 (E_RNA) where: Base-Base interactions energy: -605.883 where: short stacking energy: -243.412 Base-Backbone interact. energy: -1.094 local terms energy: -279.958744 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -966.969256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.969256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.369256 (E_RNA) where: Base-Base interactions energy: -597.426 where: short stacking energy: -230.537 Base-Backbone interact. energy: 1.453 local terms energy: -277.396154 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -953.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.120065 (E_RNA) where: Base-Base interactions energy: -593.509 where: short stacking energy: -241.870 Base-Backbone interact. energy: -1.743 local terms energy: -264.867651 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -902.727908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.727908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.927908 (E_RNA) where: Base-Base interactions energy: -539.365 where: short stacking energy: -223.044 Base-Backbone interact. energy: -1.354 local terms energy: -270.209376 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: -91.800 (S_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: 262 Temperature: 1.100000 Total energy: -908.319101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.319101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.719101 (E_RNA) where: Base-Base interactions energy: -574.007 where: short stacking energy: -226.663 Base-Backbone interact. energy: 0.666 local terms energy: -241.377905 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: -93.600 (S_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: 262 Temperature: 1.150000 Total energy: -757.831783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.831783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.031783 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -202.301 Base-Backbone interact. energy: -0.790 local terms energy: -236.097236 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: -91.800 (S_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: 262 Temperature: 1.200000 Total energy: -624.490758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.490758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090758 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -167.499 Base-Backbone interact. energy: -1.268 local terms energy: -209.867688 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -646.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305214 (E_RNA) where: Base-Base interactions energy: -354.187 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.913 local terms energy: -201.205421 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -562.591323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.591323 (E_RNA) where: Base-Base interactions energy: -291.268 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.514 local terms energy: -180.809072 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: -90.000 (S_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: 262 Temperature: 1.350000 Total energy: -549.793129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.993129 (E_RNA) where: Base-Base interactions energy: -280.788 where: short stacking energy: -112.117 Base-Backbone interact. energy: 1.134 local terms energy: -178.338868 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -966.448854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.848854 (E_RNA) where: Base-Base interactions energy: -597.504 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.710 local terms energy: -274.635042 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -968.766543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.766543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.966543 (E_RNA) where: Base-Base interactions energy: -608.040 where: short stacking energy: -232.178 Base-Backbone interact. energy: -2.288 local terms energy: -266.638937 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -958.030434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.030434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.430434 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -252.762 Base-Backbone interact. energy: -0.936 local terms energy: -266.924240 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -906.951290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.951290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.351290 (E_RNA) where: Base-Base interactions energy: -560.430 where: short stacking energy: -237.192 Base-Backbone interact. energy: 1.589 local terms energy: -254.509672 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -898.501392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.501392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.901392 (E_RNA) where: Base-Base interactions energy: -553.580 where: short stacking energy: -230.303 Base-Backbone interact. energy: -0.661 local terms energy: -250.660415 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: -93.600 (S_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: 263 Temperature: 1.150000 Total energy: -768.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.875435 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -178.611 Base-Backbone interact. energy: 0.116 local terms energy: -242.015035 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: -93.600 (S_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: 263 Temperature: 1.200000 Total energy: -659.038230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.038230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238230 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -166.113 Base-Backbone interact. energy: -1.872 local terms energy: -202.262846 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -91.800 (S_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: 263 Temperature: 1.250000 Total energy: -629.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366243 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -149.512 Base-Backbone interact. energy: 2.119 local terms energy: -207.590156 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -581.469920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869920 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -143.425 Base-Backbone interact. energy: 0.268 local terms energy: -175.571101 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: -93.600 (S_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: 263 Temperature: 1.350000 Total energy: -547.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.657532 (E_RNA) where: Base-Base interactions energy: -277.793 where: short stacking energy: -124.379 Base-Backbone interact. energy: 0.107 local terms energy: -177.972206 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -972.579837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.579837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.979837 (E_RNA) where: Base-Base interactions energy: -602.206 where: short stacking energy: -233.844 Base-Backbone interact. energy: -0.736 local terms energy: -276.037832 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -977.756737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.756737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.156737 (E_RNA) where: Base-Base interactions energy: -616.295 where: short stacking energy: -245.032 Base-Backbone interact. energy: -2.859 local terms energy: -265.002751 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -955.977944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.977944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.177944 (E_RNA) where: Base-Base interactions energy: -591.448 where: short stacking energy: -251.772 Base-Backbone interact. energy: -1.324 local terms energy: -271.405821 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: -91.800 (S_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: 264 Temperature: 1.050000 Total energy: -902.626492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.626492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.826492 (E_RNA) where: Base-Base interactions energy: -555.306 where: short stacking energy: -227.725 Base-Backbone interact. energy: 0.825 local terms energy: -256.345611 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -850.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.648125 (E_RNA) where: Base-Base interactions energy: -502.008 where: short stacking energy: -211.377 Base-Backbone interact. energy: 0.856 local terms energy: -257.495720 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: -91.800 (S_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: 264 Temperature: 1.150000 Total energy: -768.987037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187037 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -181.588 Base-Backbone interact. energy: -0.800 local terms energy: -229.100841 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: -91.800 (S_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: 264 Temperature: 1.200000 Total energy: -685.584749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.584749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584749 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.875 local terms energy: -218.592766 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: -90.000 (S_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: -640.794986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.794986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194986 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.859 local terms energy: -205.196486 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -580.946375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346375 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -139.101 Base-Backbone interact. energy: 0.835 local terms energy: -181.130116 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: -93.600 (S_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: 264 Temperature: 1.350000 Total energy: -544.303889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.703889 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.294 local terms energy: -177.115374 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -958.819352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.819352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.019352 (E_RNA) where: Base-Base interactions energy: -574.267 where: short stacking energy: -247.419 Base-Backbone interact. energy: -0.948 local terms energy: -291.804167 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -981.246043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.246043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.646043 (E_RNA) where: Base-Base interactions energy: -611.774 where: short stacking energy: -238.035 Base-Backbone interact. energy: -1.393 local terms energy: -274.478891 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -943.938428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.938428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.338428 (E_RNA) where: Base-Base interactions energy: -585.187 where: short stacking energy: -237.658 Base-Backbone interact. energy: -0.503 local terms energy: -264.648386 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -893.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.176084 (E_RNA) where: Base-Base interactions energy: -546.097 where: short stacking energy: -222.635 Base-Backbone interact. energy: -2.210 local terms energy: -253.869033 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -890.391720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.391720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.391720 (E_RNA) where: Base-Base interactions energy: -545.205 where: short stacking energy: -235.713 Base-Backbone interact. energy: -0.724 local terms energy: -254.462439 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: -90.000 (S_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: 265 Temperature: 1.150000 Total energy: -766.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.469385 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -182.302 Base-Backbone interact. energy: -1.021 local terms energy: -228.745791 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -694.405769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.405769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605769 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -175.822 Base-Backbone interact. energy: -1.616 local terms energy: -215.277968 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -91.800 (S_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: 265 Temperature: 1.250000 Total energy: -629.000625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.000625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200625 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.184 local terms energy: -185.657204 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -562.636918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636918 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.817 local terms energy: -173.144908 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: -90.000 (S_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: 265 Temperature: 1.350000 Total energy: -553.292544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292544 (E_RNA) where: Base-Base interactions energy: -292.424 where: short stacking energy: -132.403 Base-Backbone interact. energy: 1.115 local terms energy: -171.983347 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -978.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.570260 (E_RNA) where: Base-Base interactions energy: -608.937 where: short stacking energy: -263.278 Base-Backbone interact. energy: -0.484 local terms energy: -275.149621 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -968.021647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.021647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.221647 (E_RNA) where: Base-Base interactions energy: -594.329 where: short stacking energy: -247.379 Base-Backbone interact. energy: -1.416 local terms energy: -280.477552 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -77.832 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -925.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.000150 (E_RNA) where: Base-Base interactions energy: -573.032 where: short stacking energy: -237.496 Base-Backbone interact. energy: -1.346 local terms energy: -259.621857 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -70.551 Dist. restrs. and SS energy: -91.800 (S_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: 266 Temperature: 1.050000 Total energy: -916.715660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.715660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.915660 (E_RNA) where: Base-Base interactions energy: -556.544 where: short stacking energy: -240.759 Base-Backbone interact. energy: 1.705 local terms energy: -270.076394 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -854.374830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.374830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.174830 (E_RNA) where: Base-Base interactions energy: -514.100 where: short stacking energy: -225.866 Base-Backbone interact. energy: -0.652 local terms energy: -251.422849 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: -88.200 (S_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: 266 Temperature: 1.150000 Total energy: -783.626245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.626245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.026245 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -207.133 Base-Backbone interact. energy: -2.133 local terms energy: -228.974423 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: -93.600 (S_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: -708.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.464842 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -184.802 Base-Backbone interact. energy: -1.141 local terms energy: -184.606201 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: -90.000 (S_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: 266 Temperature: 1.250000 Total energy: -612.531076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.531076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931076 (E_RNA) where: Base-Base interactions energy: -321.095 where: short stacking energy: -134.987 Base-Backbone interact. energy: 1.181 local terms energy: -199.017159 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -566.113484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.113484 (E_RNA) where: Base-Base interactions energy: -296.641 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.503 local terms energy: -178.970046 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: -90.000 (S_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: 266 Temperature: 1.350000 Total energy: -571.974863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174863 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -142.552 Base-Backbone interact. energy: 2.507 local terms energy: -186.537953 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -991.895023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.895023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.895023 (E_RNA) where: Base-Base interactions energy: -610.955 where: short stacking energy: -246.808 Base-Backbone interact. energy: -2.603 local terms energy: -288.337368 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -965.269721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.269721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.669721 (E_RNA) where: Base-Base interactions energy: -593.885 where: short stacking energy: -248.801 Base-Backbone interact. energy: -1.705 local terms energy: -276.080133 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: -93.600 (S_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: 267 Temperature: 1.000000 Total energy: -969.259782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.259782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.459782 (E_RNA) where: Base-Base interactions energy: -586.931 where: short stacking energy: -254.713 Base-Backbone interact. energy: 2.818 local terms energy: -293.346827 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: -91.800 (S_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: 267 Temperature: 1.050000 Total energy: -907.322653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.322653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.722653 (E_RNA) where: Base-Base interactions energy: -554.376 where: short stacking energy: -225.540 Base-Backbone interact. energy: 1.561 local terms energy: -260.906974 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -833.892216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.892216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.292216 (E_RNA) where: Base-Base interactions energy: -504.813 where: short stacking energy: -232.626 Base-Backbone interact. energy: 0.803 local terms energy: -236.281660 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: -93.600 (S_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: 267 Temperature: 1.150000 Total energy: -755.756272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.756272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.156272 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -196.401 Base-Backbone interact. energy: -1.064 local terms energy: -230.559264 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: -93.600 (S_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: 267 Temperature: 1.200000 Total energy: -678.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575952 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -154.836 Base-Backbone interact. energy: 1.398 local terms energy: -212.515843 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -569.461182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461182 (E_RNA) where: Base-Base interactions energy: -286.994 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.297 local terms energy: -192.170089 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -598.372368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.772368 (E_RNA) where: Base-Base interactions energy: -322.649 where: short stacking energy: -152.538 Base-Backbone interact. energy: 0.002 local terms energy: -191.124913 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: -84.600 (S_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: 267 Temperature: 1.350000 Total energy: -566.501738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.701738 (E_RNA) where: Base-Base interactions energy: -288.564 where: short stacking energy: -134.884 Base-Backbone interact. energy: -1.930 local terms energy: -184.207470 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -983.607880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.607880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.807880 (E_RNA) where: Base-Base interactions energy: -596.370 where: short stacking energy: -228.924 Base-Backbone interact. energy: -3.164 local terms energy: -292.273936 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -948.223826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.223826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.623826 (E_RNA) where: Base-Base interactions energy: -584.516 where: short stacking energy: -240.955 Base-Backbone interact. energy: -2.403 local terms energy: -267.705370 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -93.600 (S_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: 268 Temperature: 1.000000 Total energy: -942.060165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.060165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.260165 (E_RNA) where: Base-Base interactions energy: -573.216 where: short stacking energy: -244.572 Base-Backbone interact. energy: 0.263 local terms energy: -277.306754 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: -91.800 (S_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: 268 Temperature: 1.050000 Total energy: -893.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.772545 (E_RNA) where: Base-Base interactions energy: -532.319 where: short stacking energy: -219.514 Base-Backbone interact. energy: 0.202 local terms energy: -267.655674 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -857.917765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317765 (E_RNA) where: Base-Base interactions energy: -505.006 where: short stacking energy: -214.521 Base-Backbone interact. energy: 1.406 local terms energy: -260.717148 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: -93.600 (S_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: 268 Temperature: 1.150000 Total energy: -747.042315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.042315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.042315 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -190.725 Base-Backbone interact. energy: -1.852 local terms energy: -222.081206 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: -90.000 (S_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: 268 Temperature: 1.200000 Total energy: -745.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.648678 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -177.029 Base-Backbone interact. energy: -3.237 local terms energy: -234.312846 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -567.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.080861 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -118.995 Base-Backbone interact. energy: 0.033 local terms energy: -198.343703 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: -90.000 (S_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: -592.639224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439224 (E_RNA) where: Base-Base interactions energy: -289.624 where: short stacking energy: -121.398 Base-Backbone interact. energy: -2.168 local terms energy: -212.647006 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: -88.200 (S_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: 268 Temperature: 1.350000 Total energy: -562.444110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.444110 (E_RNA) where: Base-Base interactions energy: -290.707 where: short stacking energy: -118.687 Base-Backbone interact. energy: -1.136 local terms energy: -180.601850 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -980.169274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.169274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.569274 (E_RNA) where: Base-Base interactions energy: -615.954 where: short stacking energy: -253.020 Base-Backbone interact. energy: -3.156 local terms energy: -267.458695 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -943.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.273205 (E_RNA) where: Base-Base interactions energy: -584.822 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.169 local terms energy: -265.282005 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -93.600 (S_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: 269 Temperature: 1.000000 Total energy: -961.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.249629 (E_RNA) where: Base-Base interactions energy: -600.990 where: short stacking energy: -251.444 Base-Backbone interact. energy: 1.805 local terms energy: -270.064730 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -882.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.166662 (E_RNA) where: Base-Base interactions energy: -543.976 where: short stacking energy: -225.211 Base-Backbone interact. energy: -0.064 local terms energy: -245.126614 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -819.710831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.710831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.710831 (E_RNA) where: Base-Base interactions energy: -501.749 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.876 local terms energy: -228.837990 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -763.735307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.735307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.535307 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -199.743 Base-Backbone interact. energy: -0.324 local terms energy: -225.702397 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -750.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.606383 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -186.953 Base-Backbone interact. energy: 0.618 local terms energy: -228.666501 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -90.000 (S_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: 269 Temperature: 1.250000 Total energy: -591.750450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.950450 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -139.434 Base-Backbone interact. energy: -2.651 local terms energy: -196.330858 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: -82.800 (S_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: -565.339601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.339601 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.866 local terms energy: -190.122494 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: -90.000 (S_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: 269 Temperature: 1.350000 Total energy: -554.821932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.821932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.821932 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -136.105 Base-Backbone interact. energy: 3.929 local terms energy: -180.212510 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -980.157647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.157647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.557647 (E_RNA) where: Base-Base interactions energy: -616.175 where: short stacking energy: -252.072 Base-Backbone interact. energy: -3.965 local terms energy: -266.417866 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -945.289769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.289769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.489769 (E_RNA) where: Base-Base interactions energy: -573.007 where: short stacking energy: -228.386 Base-Backbone interact. energy: 1.957 local terms energy: -282.440187 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: -91.800 (S_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: 270 Temperature: 1.000000 Total energy: -958.414822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.414822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.414822 (E_RNA) where: Base-Base interactions energy: -593.186 where: short stacking energy: -247.303 Base-Backbone interact. energy: -2.900 local terms energy: -272.328716 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -899.241784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.241784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.641784 (E_RNA) where: Base-Base interactions energy: -549.097 where: short stacking energy: -239.219 Base-Backbone interact. energy: 0.932 local terms energy: -257.477341 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -826.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.310646 (E_RNA) where: Base-Base interactions energy: -503.588 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.974 local terms energy: -231.748775 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -764.099092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.099092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.099092 (E_RNA) where: Base-Base interactions energy: -450.974 where: short stacking energy: -200.186 Base-Backbone interact. energy: 2.241 local terms energy: -225.366299 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -735.662309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.662309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.062309 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -198.549 Base-Backbone interact. energy: -1.736 local terms energy: -222.518058 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: -93.600 (S_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: 270 Temperature: 1.250000 Total energy: -589.727636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127636 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.216 local terms energy: -189.649346 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: -93.600 (S_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: 270 Temperature: 1.300000 Total energy: -582.034321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234321 (E_RNA) where: Base-Base interactions energy: -293.552 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.808 local terms energy: -195.874234 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: -91.800 (S_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: 270 Temperature: 1.350000 Total energy: -486.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846248 (E_RNA) where: Base-Base interactions energy: -242.139 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.650 local terms energy: -161.057922 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -970.576300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.576300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.776300 (E_RNA) where: Base-Base interactions energy: -609.641 where: short stacking energy: -246.967 Base-Backbone interact. energy: 0.014 local terms energy: -269.149573 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -988.943919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.943919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.343919 (E_RNA) where: Base-Base interactions energy: -600.490 where: short stacking energy: -255.502 Base-Backbone interact. energy: -2.992 local terms energy: -291.862360 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -934.133918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.133918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.533918 (E_RNA) where: Base-Base interactions energy: -560.686 where: short stacking energy: -225.626 Base-Backbone interact. energy: -1.058 local terms energy: -278.789914 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -898.124034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.124034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.324034 (E_RNA) where: Base-Base interactions energy: -537.343 where: short stacking energy: -226.682 Base-Backbone interact. energy: 1.528 local terms energy: -270.508951 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -863.599997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.599997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.799997 (E_RNA) where: Base-Base interactions energy: -518.813 where: short stacking energy: -228.047 Base-Backbone interact. energy: -0.300 local terms energy: -252.687070 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -748.869907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.869907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.269907 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.692 local terms energy: -223.342951 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -744.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.050352 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -186.571 Base-Backbone interact. energy: -0.718 local terms energy: -223.038322 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -587.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778248 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -137.571 Base-Backbone interact. energy: -2.944 local terms energy: -178.649028 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -554.078153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.478153 (E_RNA) where: Base-Base interactions energy: -281.335 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.619 local terms energy: -178.523926 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: -93.600 (S_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: 271 Temperature: 1.350000 Total energy: -527.653608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.453608 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -118.358 Base-Backbone interact. energy: -1.341 local terms energy: -173.014446 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -963.534689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.534689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.934689 (E_RNA) where: Base-Base interactions energy: -588.772 where: short stacking energy: -256.234 Base-Backbone interact. energy: -1.586 local terms energy: -279.576775 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -948.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.597661 (E_RNA) where: Base-Base interactions energy: -593.090 where: short stacking energy: -239.606 Base-Backbone interact. energy: -1.948 local terms energy: -259.559292 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -942.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.662429 (E_RNA) where: Base-Base interactions energy: -578.473 where: short stacking energy: -246.159 Base-Backbone interact. energy: -0.340 local terms energy: -269.849137 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -905.418573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.418573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418573 (E_RNA) where: Base-Base interactions energy: -577.102 where: short stacking energy: -228.615 Base-Backbone interact. energy: 6.301 local terms energy: -244.617501 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -800.607525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.607525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.607525 (E_RNA) where: Base-Base interactions energy: -464.251 where: short stacking energy: -205.252 Base-Backbone interact. energy: -1.288 local terms energy: -245.068001 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -710.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.473891 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -170.114 Base-Backbone interact. energy: 1.035 local terms energy: -218.088489 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -728.935964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135964 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -179.077 Base-Backbone interact. energy: -1.910 local terms energy: -205.890956 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -600.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.183410 (E_RNA) where: Base-Base interactions energy: -316.118 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.135 local terms energy: -190.930337 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -577.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.142036 (E_RNA) where: Base-Base interactions energy: -292.702 where: short stacking energy: -122.977 Base-Backbone interact. energy: 1.879 local terms energy: -193.319369 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: -93.600 (S_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: -562.658300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058300 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -121.590 Base-Backbone interact. energy: -1.057 local terms energy: -176.355915 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -973.703521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.703521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.103521 (E_RNA) where: Base-Base interactions energy: -596.087 where: short stacking energy: -249.457 Base-Backbone interact. energy: -1.632 local terms energy: -282.384564 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -958.952926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.952926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.352926 (E_RNA) where: Base-Base interactions energy: -602.934 where: short stacking energy: -247.064 Base-Backbone interact. energy: -2.642 local terms energy: -259.776191 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -937.929216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.929216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.329216 (E_RNA) where: Base-Base interactions energy: -562.520 where: short stacking energy: -244.139 Base-Backbone interact. energy: -0.053 local terms energy: -281.755758 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -928.725531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.725531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.925531 (E_RNA) where: Base-Base interactions energy: -562.661 where: short stacking energy: -232.832 Base-Backbone interact. energy: -0.418 local terms energy: -273.846145 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -837.807700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.807700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.207700 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.613 local terms energy: -263.809908 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: -93.600 (S_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: 273 Temperature: 1.150000 Total energy: -738.207513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.207513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.407513 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -179.166 Base-Backbone interact. energy: 1.892 local terms energy: -230.590093 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -91.800 (S_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: 273 Temperature: 1.200000 Total energy: -700.618487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.618487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618487 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -163.091 Base-Backbone interact. energy: 3.184 local terms energy: -216.144312 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: -90.000 (S_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: 273 Temperature: 1.250000 Total energy: -621.819674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.819674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.819674 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -138.198 Base-Backbone interact. energy: -1.156 local terms energy: -202.302357 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: -90.000 (S_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: 273 Temperature: 1.300000 Total energy: -598.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.333558 (E_RNA) where: Base-Base interactions energy: -329.586 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.494 local terms energy: -176.253354 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: -91.800 (S_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: -560.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974553 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.097 local terms energy: -192.276679 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -978.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.822846 (E_RNA) where: Base-Base interactions energy: -605.113 where: short stacking energy: -238.948 Base-Backbone interact. energy: -0.201 local terms energy: -281.509087 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -957.255070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.255070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.655070 (E_RNA) where: Base-Base interactions energy: -582.272 where: short stacking energy: -244.886 Base-Backbone interact. energy: -4.560 local terms energy: -276.823253 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -929.675395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.675395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.075395 (E_RNA) where: Base-Base interactions energy: -575.940 where: short stacking energy: -234.889 Base-Backbone interact. energy: -0.038 local terms energy: -260.098165 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -932.650601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.650601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.850601 (E_RNA) where: Base-Base interactions energy: -572.158 where: short stacking energy: -222.609 Base-Backbone interact. energy: -0.231 local terms energy: -268.461345 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -787.363666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.763666 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -201.934 Base-Backbone interact. energy: -0.095 local terms energy: -241.839226 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: -93.600 (S_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: 274 Temperature: 1.150000 Total energy: -758.627340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.627340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.827340 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -210.010 Base-Backbone interact. energy: -1.904 local terms energy: -219.516782 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -91.800 (S_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: 274 Temperature: 1.200000 Total energy: -678.533435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.533435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933435 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -173.726 Base-Backbone interact. energy: 0.911 local terms energy: -200.085053 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: -93.600 (S_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: 274 Temperature: 1.250000 Total energy: -625.601884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001884 (E_RNA) where: Base-Base interactions energy: -337.760 where: short stacking energy: -141.337 Base-Backbone interact. energy: 0.202 local terms energy: -194.443645 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: -93.600 (S_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: 274 Temperature: 1.300000 Total energy: -623.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211820 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -126.318 Base-Backbone interact. energy: -2.138 local terms energy: -197.902713 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -539.814557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014557 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.199 local terms energy: -167.311676 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -992.401170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.401170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.801170 (E_RNA) where: Base-Base interactions energy: -608.651 where: short stacking energy: -249.850 Base-Backbone interact. energy: -3.507 local terms energy: -286.643537 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -947.747130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.747130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.947130 (E_RNA) where: Base-Base interactions energy: -587.768 where: short stacking energy: -236.211 Base-Backbone interact. energy: -4.064 local terms energy: -264.115268 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -950.457096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.457096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.857096 (E_RNA) where: Base-Base interactions energy: -577.425 where: short stacking energy: -240.621 Base-Backbone interact. energy: 0.419 local terms energy: -279.851039 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -950.576843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.576843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.576843 (E_RNA) where: Base-Base interactions energy: -588.082 where: short stacking energy: -234.958 Base-Backbone interact. energy: -1.309 local terms energy: -271.186080 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -805.704844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.704844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.504844 (E_RNA) where: Base-Base interactions energy: -473.050 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.771 local terms energy: -243.683398 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: -88.200 (S_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: 275 Temperature: 1.150000 Total energy: -723.336623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.336623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.736623 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.763 local terms energy: -225.349215 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: -93.600 (S_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: 275 Temperature: 1.200000 Total energy: -710.634992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.634992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034992 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -177.020 Base-Backbone interact. energy: -1.549 local terms energy: -207.269862 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -669.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435834 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -159.556 Base-Backbone interact. energy: -3.146 local terms energy: -194.726684 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -574.981472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.181472 (E_RNA) where: Base-Base interactions energy: -300.656 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.308 local terms energy: -182.216655 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -558.071734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.071734 (E_RNA) where: Base-Base interactions energy: -280.427 where: short stacking energy: -136.362 Base-Backbone interact. energy: -1.434 local terms energy: -186.210729 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -963.158482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.158482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.558482 (E_RNA) where: Base-Base interactions energy: -588.239 where: short stacking energy: -242.284 Base-Backbone interact. energy: 2.040 local terms energy: -283.359603 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -954.569746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.569746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.969746 (E_RNA) where: Base-Base interactions energy: -593.509 where: short stacking energy: -230.604 Base-Backbone interact. energy: -2.059 local terms energy: -265.401381 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: -93.600 (S_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: 276 Temperature: 1.000000 Total energy: -935.668615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.668615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.868615 (E_RNA) where: Base-Base interactions energy: -588.101 where: short stacking energy: -233.515 Base-Backbone interact. energy: -2.697 local terms energy: -253.070905 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: -91.800 (S_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: 276 Temperature: 1.050000 Total energy: -911.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.386711 (E_RNA) where: Base-Base interactions energy: -551.313 where: short stacking energy: -227.160 Base-Backbone interact. energy: -0.363 local terms energy: -267.710252 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -798.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.489555 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.852 local terms energy: -240.830501 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: -93.600 (S_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: 276 Temperature: 1.150000 Total energy: -739.784974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.784974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.584974 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -180.772 Base-Backbone interact. energy: -2.129 local terms energy: -224.527506 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -736.262189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.462189 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -194.529 Base-Backbone interact. energy: -3.452 local terms energy: -232.546039 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -91.800 (S_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: 276 Temperature: 1.250000 Total energy: -655.916758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.916758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516758 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -152.336 Base-Backbone interact. energy: 0.120 local terms energy: -195.693061 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -582.575370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975370 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -144.986 Base-Backbone interact. energy: -1.990 local terms energy: -185.642015 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -539.399443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.399443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999443 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -109.074 Base-Backbone interact. energy: 2.250 local terms energy: -192.323744 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -963.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.055962 (E_RNA) where: Base-Base interactions energy: -586.874 where: short stacking energy: -252.484 Base-Backbone interact. energy: -0.244 local terms energy: -282.937786 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -977.914385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.914385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.914385 (E_RNA) where: Base-Base interactions energy: -629.044 where: short stacking energy: -247.289 Base-Backbone interact. energy: -2.616 local terms energy: -256.254636 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: -90.000 (S_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: 277 Temperature: 1.000000 Total energy: -921.584547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.584547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.984547 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -227.059 Base-Backbone interact. energy: -0.961 local terms energy: -266.154248 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -904.657542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.657542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.857542 (E_RNA) where: Base-Base interactions energy: -556.333 where: short stacking energy: -239.889 Base-Backbone interact. energy: -0.743 local terms energy: -255.781482 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -805.948418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.948418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.348418 (E_RNA) where: Base-Base interactions energy: -458.270 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.670 local terms energy: -253.408088 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: -93.600 (S_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: 277 Temperature: 1.150000 Total energy: -769.035761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.035761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.435761 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -180.295 Base-Backbone interact. energy: 2.324 local terms energy: -230.417112 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -688.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748334 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.282 local terms energy: -204.213558 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -91.800 (S_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: 277 Temperature: 1.250000 Total energy: -678.199661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.199661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999661 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -161.350 Base-Backbone interact. energy: -1.077 local terms energy: -227.050124 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -593.345908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345908 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -140.607 Base-Backbone interact. energy: -1.076 local terms energy: -191.019116 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -476.979447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.979447 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -118.902 Base-Backbone interact. energy: 3.409 local terms energy: -160.429344 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -963.123115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.123115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.523115 (E_RNA) where: Base-Base interactions energy: -600.394 where: short stacking energy: -264.405 Base-Backbone interact. energy: 1.182 local terms energy: -270.311015 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -979.087192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.087192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.287192 (E_RNA) where: Base-Base interactions energy: -620.210 where: short stacking energy: -232.018 Base-Backbone interact. energy: -1.194 local terms energy: -265.883674 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: -91.800 (S_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: 278 Temperature: 1.000000 Total energy: -912.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.773503 (E_RNA) where: Base-Base interactions energy: -560.988 where: short stacking energy: -235.750 Base-Backbone interact. energy: -0.260 local terms energy: -257.525856 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -929.510073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.510073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.910073 (E_RNA) where: Base-Base interactions energy: -572.695 where: short stacking energy: -243.788 Base-Backbone interact. energy: -0.526 local terms energy: -262.689137 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: -93.600 (S_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: 278 Temperature: 1.100000 Total energy: -807.903150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.903150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.303150 (E_RNA) where: Base-Base interactions energy: -472.661 where: short stacking energy: -201.175 Base-Backbone interact. energy: -2.593 local terms energy: -239.049498 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -792.218847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.218847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.418847 (E_RNA) where: Base-Base interactions energy: -454.429 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.171 local terms energy: -245.818440 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -710.395313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.395313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.595313 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -182.454 Base-Backbone interact. energy: -2.009 local terms energy: -233.759311 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -91.800 (S_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: 278 Temperature: 1.250000 Total energy: -626.555683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.555683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355683 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -138.225 Base-Backbone interact. energy: 1.142 local terms energy: -210.323012 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -573.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458627 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -134.557 Base-Backbone interact. energy: 0.557 local terms energy: -175.267029 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -469.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.406137 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -121.949 Base-Backbone interact. energy: 3.602 local terms energy: -159.620555 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -964.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.155605 (E_RNA) where: Base-Base interactions energy: -592.805 where: short stacking energy: -234.711 Base-Backbone interact. energy: -1.904 local terms energy: -276.447444 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -968.001851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.001851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.401851 (E_RNA) where: Base-Base interactions energy: -593.188 where: short stacking energy: -245.170 Base-Backbone interact. energy: 1.429 local terms energy: -282.642479 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -965.647446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.647446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.047446 (E_RNA) where: Base-Base interactions energy: -592.919 where: short stacking energy: -235.996 Base-Backbone interact. energy: -2.173 local terms energy: -276.954575 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -907.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.143879 (E_RNA) where: Base-Base interactions energy: -562.051 where: short stacking energy: -234.196 Base-Backbone interact. energy: 2.630 local terms energy: -257.722895 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: -90.000 (S_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: 279 Temperature: 1.100000 Total energy: -800.549238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.549238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.949238 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -200.043 Base-Backbone interact. energy: -0.245 local terms energy: -244.641151 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -705.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339349 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.729 local terms energy: -227.590019 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -773.194041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.194041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.394041 (E_RNA) where: Base-Base interactions energy: -469.452 where: short stacking energy: -196.862 Base-Backbone interact. energy: -1.334 local terms energy: -210.607421 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: -91.800 (S_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: -645.671846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.671846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071846 (E_RNA) where: Base-Base interactions energy: -334.330 where: short stacking energy: -164.437 Base-Backbone interact. energy: -2.295 local terms energy: -215.447449 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: -93.600 (S_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: 279 Temperature: 1.300000 Total energy: -555.719935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.119935 (E_RNA) where: Base-Base interactions energy: -294.945 where: short stacking energy: -133.972 Base-Backbone interact. energy: 2.720 local terms energy: -169.894539 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -495.571226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.371226 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -119.558 Base-Backbone interact. energy: -1.281 local terms energy: -193.109804 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: -70.200 (S_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: 280 Temperature: 0.900000 Total energy: -1000.754160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.754160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.954160 (E_RNA) where: Base-Base interactions energy: -625.657 where: short stacking energy: -254.814 Base-Backbone interact. energy: -1.279 local terms energy: -282.018295 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -964.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.823821 (E_RNA) where: Base-Base interactions energy: -595.637 where: short stacking energy: -244.262 Base-Backbone interact. energy: -0.855 local terms energy: -276.332209 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -970.644271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.644271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.844271 (E_RNA) where: Base-Base interactions energy: -613.498 where: short stacking energy: -229.934 Base-Backbone interact. energy: -0.971 local terms energy: -264.375014 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -91.800 (S_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: 280 Temperature: 1.050000 Total energy: -888.786784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.786784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.186784 (E_RNA) where: Base-Base interactions energy: -543.096 where: short stacking energy: -215.200 Base-Backbone interact. energy: -0.522 local terms energy: -251.568985 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: -93.600 (S_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: 280 Temperature: 1.100000 Total energy: -816.015522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.015522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.215522 (E_RNA) where: Base-Base interactions energy: -482.414 where: short stacking energy: -200.462 Base-Backbone interact. energy: -1.089 local terms energy: -240.712172 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -711.764267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.764267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.964267 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -190.959 Base-Backbone interact. energy: -0.916 local terms energy: -198.428201 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -746.332310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.332310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.732310 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -189.347 Base-Backbone interact. energy: 3.389 local terms energy: -214.865105 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: -93.600 (S_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: -581.516198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516198 (E_RNA) where: Base-Base interactions energy: -294.988 where: short stacking energy: -115.860 Base-Backbone interact. energy: -1.507 local terms energy: -195.021393 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -592.972952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172952 (E_RNA) where: Base-Base interactions energy: -300.037 where: short stacking energy: -141.793 Base-Backbone interact. energy: 1.223 local terms energy: -202.359053 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -516.319097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.719097 (E_RNA) where: Base-Base interactions energy: -245.072 where: short stacking energy: -113.909 Base-Backbone interact. energy: 0.220 local terms energy: -195.867035 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: -75.600 (S_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: 281 Temperature: 0.900000 Total energy: -974.576632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.576632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.976632 (E_RNA) where: Base-Base interactions energy: -599.499 where: short stacking energy: -243.484 Base-Backbone interact. energy: -1.241 local terms energy: -280.237276 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -986.727650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.727650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.127650 (E_RNA) where: Base-Base interactions energy: -610.340 where: short stacking energy: -239.347 Base-Backbone interact. energy: -2.409 local terms energy: -280.378659 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -74.787 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -981.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.451338 (E_RNA) where: Base-Base interactions energy: -624.558 where: short stacking energy: -252.099 Base-Backbone interact. energy: -1.886 local terms energy: -261.008147 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -876.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.740610 (E_RNA) where: Base-Base interactions energy: -547.171 where: short stacking energy: -210.831 Base-Backbone interact. energy: 2.209 local terms energy: -241.778399 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: -90.000 (S_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: 281 Temperature: 1.100000 Total energy: -795.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.672007 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -206.236 Base-Backbone interact. energy: -1.714 local terms energy: -252.555975 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -807.862968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.862968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.862968 (E_RNA) where: Base-Base interactions energy: -472.182 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.799 local terms energy: -244.882328 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -682.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440730 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -168.383 Base-Backbone interact. energy: 0.568 local terms energy: -188.145545 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -604.243263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.643263 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -154.577 Base-Backbone interact. energy: 0.167 local terms energy: -185.008160 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: -93.600 (S_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: 281 Temperature: 1.300000 Total energy: -570.846606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.246606 (E_RNA) where: Base-Base interactions energy: -300.187 where: short stacking energy: -109.563 Base-Backbone interact. energy: 4.357 local terms energy: -181.417348 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -502.821137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.821137 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -122.007 Base-Backbone interact. energy: 2.741 local terms energy: -177.144221 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -987.793252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.793252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.193252 (E_RNA) where: Base-Base interactions energy: -617.567 where: short stacking energy: -249.753 Base-Backbone interact. energy: -0.905 local terms energy: -275.721097 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -947.597299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.597299 (E_RNA) where: Base-Base interactions energy: -568.083 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.362 local terms energy: -289.152378 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -936.041631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.441631 (E_RNA) where: Base-Base interactions energy: -588.988 where: short stacking energy: -221.027 Base-Backbone interact. energy: -0.679 local terms energy: -252.774345 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -875.884595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.884595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.284595 (E_RNA) where: Base-Base interactions energy: -532.730 where: short stacking energy: -221.141 Base-Backbone interact. energy: -1.262 local terms energy: -248.292393 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -785.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.669697 (E_RNA) where: Base-Base interactions energy: -460.089 where: short stacking energy: -200.013 Base-Backbone interact. energy: 0.627 local terms energy: -234.206954 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: -91.800 (S_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: 282 Temperature: 1.150000 Total energy: -771.692718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.692718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.692718 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -182.109 Base-Backbone interact. energy: -1.077 local terms energy: -229.924442 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: -90.000 (S_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: 282 Temperature: 1.200000 Total energy: -613.440522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840522 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -140.643 Base-Backbone interact. energy: -1.473 local terms energy: -211.408012 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -647.042604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.042604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242604 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.636 local terms energy: -199.876094 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: -91.800 (S_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: 282 Temperature: 1.300000 Total energy: -572.154288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.354288 (E_RNA) where: Base-Base interactions energy: -300.509 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.198 local terms energy: -179.647419 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -566.655309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.055309 (E_RNA) where: Base-Base interactions energy: -284.921 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.581 local terms energy: -196.553209 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -993.086170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.086170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.486170 (E_RNA) where: Base-Base interactions energy: -615.598 where: short stacking energy: -255.178 Base-Backbone interact. energy: -0.474 local terms energy: -283.413647 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -954.243140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.243140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.243140 (E_RNA) where: Base-Base interactions energy: -585.582 where: short stacking energy: -235.042 Base-Backbone interact. energy: -1.215 local terms energy: -277.446361 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -916.844078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.844078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.644078 (E_RNA) where: Base-Base interactions energy: -560.595 where: short stacking energy: -222.612 Base-Backbone interact. energy: -1.754 local terms energy: -266.295266 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: -88.200 (S_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: 283 Temperature: 1.050000 Total energy: -917.274619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.274619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.674619 (E_RNA) where: Base-Base interactions energy: -580.250 where: short stacking energy: -214.575 Base-Backbone interact. energy: -2.344 local terms energy: -241.081394 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -819.685741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.685741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.085741 (E_RNA) where: Base-Base interactions energy: -495.295 where: short stacking energy: -212.901 Base-Backbone interact. energy: 0.416 local terms energy: -231.206401 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -780.353132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.353132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.353132 (E_RNA) where: Base-Base interactions energy: -456.326 where: short stacking energy: -188.272 Base-Backbone interact. energy: -2.724 local terms energy: -231.303545 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: -90.000 (S_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: 283 Temperature: 1.200000 Total energy: -642.905057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105057 (E_RNA) where: Base-Base interactions energy: -318.782 where: short stacking energy: -139.992 Base-Backbone interact. energy: -2.901 local terms energy: -229.422303 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -651.288629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.288629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488629 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.539 local terms energy: -196.141174 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: -91.800 (S_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: -582.572880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.572880 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -120.985 Base-Backbone interact. energy: -1.268 local terms energy: -198.433109 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -542.098428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698428 (E_RNA) where: Base-Base interactions energy: -291.585 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.545 local terms energy: -163.568562 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: -86.400 (S_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: 284 Temperature: 0.900000 Total energy: -995.210467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.210467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.210467 (E_RNA) where: Base-Base interactions energy: -615.739 where: short stacking energy: -236.246 Base-Backbone interact. energy: -1.212 local terms energy: -288.259580 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: -90.000 (S_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: 284 Temperature: 0.950000 Total energy: -973.052453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.052453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.452453 (E_RNA) where: Base-Base interactions energy: -609.969 where: short stacking energy: -260.004 Base-Backbone interact. energy: -2.147 local terms energy: -267.337047 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -910.575281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.575281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.575281 (E_RNA) where: Base-Base interactions energy: -542.955 where: short stacking energy: -227.608 Base-Backbone interact. energy: -2.502 local terms energy: -275.117944 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -69.029 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -876.985427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.985427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.385427 (E_RNA) where: Base-Base interactions energy: -532.977 where: short stacking energy: -208.005 Base-Backbone interact. energy: -0.644 local terms energy: -249.763757 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -848.464722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.864722 (E_RNA) where: Base-Base interactions energy: -499.714 where: short stacking energy: -208.900 Base-Backbone interact. energy: -3.744 local terms energy: -251.406812 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -790.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.352537 (E_RNA) where: Base-Base interactions energy: -454.911 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.948 local terms energy: -246.494004 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -665.789681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.789681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189681 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.790 local terms energy: -202.572549 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: -93.600 (S_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: 284 Temperature: 1.250000 Total energy: -616.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544038 (E_RNA) where: Base-Base interactions energy: -316.380 where: short stacking energy: -156.989 Base-Backbone interact. energy: -1.122 local terms energy: -209.042174 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: -90.000 (S_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: 284 Temperature: 1.300000 Total energy: -620.129875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329875 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.241 local terms energy: -181.219060 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -515.902127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.902127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.502127 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.147 local terms energy: -165.474110 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: -68.400 (S_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: 285 Temperature: 0.900000 Total energy: -1002.749877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.749877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.149877 (E_RNA) where: Base-Base interactions energy: -623.524 where: short stacking energy: -252.529 Base-Backbone interact. energy: -0.096 local terms energy: -285.530427 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -981.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.090383 (E_RNA) where: Base-Base interactions energy: -605.040 where: short stacking energy: -262.741 Base-Backbone interact. energy: -1.762 local terms energy: -283.288491 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -952.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.773488 (E_RNA) where: Base-Base interactions energy: -590.606 where: short stacking energy: -222.731 Base-Backbone interact. energy: -1.809 local terms energy: -266.358378 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -864.597548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.797548 (E_RNA) where: Base-Base interactions energy: -536.149 where: short stacking energy: -223.564 Base-Backbone interact. energy: 1.732 local terms energy: -238.380927 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: -91.800 (S_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: 285 Temperature: 1.100000 Total energy: -875.606085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.006085 (E_RNA) where: Base-Base interactions energy: -546.505 where: short stacking energy: -212.139 Base-Backbone interact. energy: -1.908 local terms energy: -233.592964 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -93.600 (S_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: 285 Temperature: 1.150000 Total energy: -786.988261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.988261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.188261 (E_RNA) where: Base-Base interactions energy: -465.649 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.072 local terms energy: -229.467443 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -680.094373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.094373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094373 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -155.067 Base-Backbone interact. energy: 0.298 local terms energy: -220.085750 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: -90.000 (S_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: 285 Temperature: 1.250000 Total energy: -626.493202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.493202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.693202 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -154.332 Base-Backbone interact. energy: -1.550 local terms energy: -195.679877 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: -91.800 (S_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: 285 Temperature: 1.300000 Total energy: -605.665344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665344 (E_RNA) where: Base-Base interactions energy: -316.053 where: short stacking energy: -162.554 Base-Backbone interact. energy: 2.849 local terms energy: -202.461671 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -504.191447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.191447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.191447 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -111.423 Base-Backbone interact. energy: 1.170 local terms energy: -171.064757 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: -72.000 (S_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: 286 Temperature: 0.900000 Total energy: -1003.790261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.790261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.190261 (E_RNA) where: Base-Base interactions energy: -632.954 where: short stacking energy: -247.188 Base-Backbone interact. energy: -1.303 local terms energy: -275.934090 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -971.579109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.579109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979109 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -254.087 Base-Backbone interact. energy: -0.918 local terms energy: -280.841337 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -934.529532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.529532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.729532 (E_RNA) where: Base-Base interactions energy: -583.249 where: short stacking energy: -215.182 Base-Backbone interact. energy: -1.149 local terms energy: -258.331437 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: -91.800 (S_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: 286 Temperature: 1.050000 Total energy: -885.431306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.431306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.631306 (E_RNA) where: Base-Base interactions energy: -545.675 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.808 local terms energy: -247.148491 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: -91.800 (S_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: 286 Temperature: 1.100000 Total energy: -818.450038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.450038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.650038 (E_RNA) where: Base-Base interactions energy: -469.470 where: short stacking energy: -198.979 Base-Backbone interact. energy: -0.452 local terms energy: -256.728000 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: -91.800 (S_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: 286 Temperature: 1.150000 Total energy: -823.131396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.131396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.331396 (E_RNA) where: Base-Base interactions energy: -498.331 where: short stacking energy: -199.781 Base-Backbone interact. energy: -2.906 local terms energy: -230.094129 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: -91.800 (S_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: 286 Temperature: 1.200000 Total energy: -642.889022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889022 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.622 local terms energy: -237.791909 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -644.145745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.145745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345745 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -151.856 Base-Backbone interact. energy: 0.280 local terms energy: -191.890757 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: -91.800 (S_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: -560.555326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555326 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -119.826 Base-Backbone interact. energy: 1.250 local terms energy: -189.285920 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -476.808337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.808337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.608337 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -107.104 Base-Backbone interact. energy: 1.493 local terms energy: -164.824892 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: -70.200 (S_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: 287 Temperature: 0.900000 Total energy: -1010.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.515998 (E_RNA) where: Base-Base interactions energy: -639.192 where: short stacking energy: -253.240 Base-Backbone interact. energy: 3.404 local terms energy: -280.728336 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -955.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.630578 (E_RNA) where: Base-Base interactions energy: -594.322 where: short stacking energy: -235.616 Base-Backbone interact. energy: -2.217 local terms energy: -267.091770 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: -91.800 (S_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: 287 Temperature: 1.000000 Total energy: -954.263836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.263836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.063836 (E_RNA) where: Base-Base interactions energy: -597.291 where: short stacking energy: -243.047 Base-Backbone interact. energy: -0.093 local terms energy: -268.680375 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: -88.200 (S_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: 287 Temperature: 1.050000 Total energy: -894.060814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.060814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.260814 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -221.407 Base-Backbone interact. energy: -0.307 local terms energy: -258.710504 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: -91.800 (S_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: 287 Temperature: 1.100000 Total energy: -823.413524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.413524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.613524 (E_RNA) where: Base-Base interactions energy: -506.770 where: short stacking energy: -208.683 Base-Backbone interact. energy: -0.333 local terms energy: -224.511152 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: -91.800 (S_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: 287 Temperature: 1.150000 Total energy: -795.099353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.099353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.499353 (E_RNA) where: Base-Base interactions energy: -460.431 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.886 local terms energy: -240.181801 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -93.600 (S_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: 287 Temperature: 1.200000 Total energy: -619.108693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.108693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508693 (E_RNA) where: Base-Base interactions energy: -324.614 where: short stacking energy: -151.033 Base-Backbone interact. energy: -1.254 local terms energy: -199.640323 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -657.753731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553731 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.300 local terms energy: -208.810526 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: -88.200 (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: 287 Temperature: 1.300000 Total energy: -584.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211995 (E_RNA) where: Base-Base interactions energy: -298.720 where: short stacking energy: -133.857 Base-Backbone interact. energy: 3.006 local terms energy: -198.497151 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -471.278170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878170 (E_RNA) where: Base-Base interactions energy: -225.364 where: short stacking energy: -89.768 Base-Backbone interact. energy: 1.675 local terms energy: -179.189349 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: -68.400 (S_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: 288 Temperature: 0.900000 Total energy: -997.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.578618 (E_RNA) where: Base-Base interactions energy: -609.459 where: short stacking energy: -266.562 Base-Backbone interact. energy: -0.398 local terms energy: -293.721648 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -968.707831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.707831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.107831 (E_RNA) where: Base-Base interactions energy: -607.065 where: short stacking energy: -233.271 Base-Backbone interact. energy: -1.708 local terms energy: -266.335363 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: -93.600 (S_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: 288 Temperature: 1.000000 Total energy: -945.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.609420 (E_RNA) where: Base-Base interactions energy: -579.055 where: short stacking energy: -246.952 Base-Backbone interact. energy: -1.874 local terms energy: -270.680520 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -896.495275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.495275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.895275 (E_RNA) where: Base-Base interactions energy: -532.720 where: short stacking energy: -235.182 Base-Backbone interact. energy: -1.289 local terms energy: -268.886516 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -803.641921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.641921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.041921 (E_RNA) where: Base-Base interactions energy: -475.501 where: short stacking energy: -214.437 Base-Backbone interact. energy: -0.201 local terms energy: -234.339631 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: -93.600 (S_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: 288 Temperature: 1.150000 Total energy: -778.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.675877 (E_RNA) where: Base-Base interactions energy: -466.517 where: short stacking energy: -184.585 Base-Backbone interact. energy: -0.583 local terms energy: -219.575535 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -663.410314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610314 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -128.610 Base-Backbone interact. energy: -1.831 local terms energy: -209.049684 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: -91.800 (S_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: 288 Temperature: 1.250000 Total energy: -599.316759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116759 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -143.695 Base-Backbone interact. energy: -1.052 local terms energy: -187.816379 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: -88.200 (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: 288 Temperature: 1.300000 Total energy: -567.321562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921562 (E_RNA) where: Base-Base interactions energy: -293.332 where: short stacking energy: -145.006 Base-Backbone interact. energy: -2.398 local terms energy: -185.191747 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -505.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.863069 (E_RNA) where: Base-Base interactions energy: -256.343 where: short stacking energy: -98.741 Base-Backbone interact. energy: -2.165 local terms energy: -167.355594 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: -79.200 (S_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: 289 Temperature: 0.900000 Total energy: -994.148555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.148555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.548555 (E_RNA) where: Base-Base interactions energy: -621.596 where: short stacking energy: -254.758 Base-Backbone interact. energy: -0.752 local terms energy: -278.201478 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -972.123523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.123523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.523523 (E_RNA) where: Base-Base interactions energy: -599.461 where: short stacking energy: -241.302 Base-Backbone interact. energy: -0.411 local terms energy: -278.651283 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -953.934116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.934116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.134116 (E_RNA) where: Base-Base interactions energy: -587.634 where: short stacking energy: -224.830 Base-Backbone interact. energy: -0.937 local terms energy: -273.562732 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -877.198418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.198418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.398418 (E_RNA) where: Base-Base interactions energy: -531.977 where: short stacking energy: -225.100 Base-Backbone interact. energy: -0.570 local terms energy: -252.851735 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: -91.800 (S_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: 289 Temperature: 1.100000 Total energy: -808.085650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.085650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.285650 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.908 local terms energy: -245.633478 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -91.800 (S_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: 289 Temperature: 1.150000 Total energy: -782.959213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.959213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.359213 (E_RNA) where: Base-Base interactions energy: -478.375 where: short stacking energy: -186.646 Base-Backbone interact. energy: -0.060 local terms energy: -210.924158 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -666.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541289 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.236 local terms energy: -214.646501 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: -93.600 (S_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: 289 Temperature: 1.250000 Total energy: -592.315189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515189 (E_RNA) where: Base-Base interactions energy: -302.241 where: short stacking energy: -137.095 Base-Backbone interact. energy: -1.292 local terms energy: -196.981900 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: -91.800 (S_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: 289 Temperature: 1.300000 Total energy: -568.290405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.090405 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.575 local terms energy: -181.149474 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -503.524596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.524596 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -114.798 Base-Backbone interact. energy: -1.340 local terms energy: -182.451513 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: -72.000 (S_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: 290 Temperature: 0.900000 Total energy: -1019.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.209985 (E_RNA) where: Base-Base interactions energy: -637.410 where: short stacking energy: -262.195 Base-Backbone interact. energy: -1.183 local terms energy: -287.616838 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -960.483505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.483505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.083505 (E_RNA) where: Base-Base interactions energy: -595.250 where: short stacking energy: -260.196 Base-Backbone interact. energy: -0.761 local terms energy: -278.072688 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -958.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.854536 (E_RNA) where: Base-Base interactions energy: -600.369 where: short stacking energy: -241.000 Base-Backbone interact. energy: -6.361 local terms energy: -260.123765 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -869.671267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.671267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.671267 (E_RNA) where: Base-Base interactions energy: -521.435 where: short stacking energy: -220.112 Base-Backbone interact. energy: -0.015 local terms energy: -258.221409 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -815.523248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.523248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.723248 (E_RNA) where: Base-Base interactions energy: -484.682 where: short stacking energy: -204.536 Base-Backbone interact. energy: 0.409 local terms energy: -239.450142 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: -91.800 (S_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: 290 Temperature: 1.150000 Total energy: -797.123893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.123893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.123893 (E_RNA) where: Base-Base interactions energy: -484.354 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.015 local terms energy: -222.754450 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -680.535080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.535080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735080 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.766 local terms energy: -205.938716 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: -91.800 (S_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: 290 Temperature: 1.250000 Total energy: -585.694311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894311 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -131.066 Base-Backbone interact. energy: -1.440 local terms energy: -206.098797 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -540.427227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.427227 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.312 local terms energy: -199.480730 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: -72.000 (S_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: 290 Temperature: 1.350000 Total energy: -584.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.097006 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -129.296 Base-Backbone interact. energy: 4.193 local terms energy: -212.338627 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -88.200 (S_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: 291 Temperature: 0.900000 Total energy: -1012.469682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.669682 (E_RNA) where: Base-Base interactions energy: -631.391 where: short stacking energy: -260.793 Base-Backbone interact. energy: -0.404 local terms energy: -288.874277 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -963.289433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.289433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.689433 (E_RNA) where: Base-Base interactions energy: -585.948 where: short stacking energy: -226.784 Base-Backbone interact. energy: -1.463 local terms energy: -282.278487 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -93.600 (S_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: 291 Temperature: 1.000000 Total energy: -950.853203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.853203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.253203 (E_RNA) where: Base-Base interactions energy: -589.569 where: short stacking energy: -260.004 Base-Backbone interact. energy: -0.512 local terms energy: -267.172269 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -836.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.758987 (E_RNA) where: Base-Base interactions energy: -484.798 where: short stacking energy: -196.574 Base-Backbone interact. energy: -1.055 local terms energy: -256.906122 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: -93.600 (S_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: 291 Temperature: 1.100000 Total energy: -797.254361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.254361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.454361 (E_RNA) where: Base-Base interactions energy: -459.912 where: short stacking energy: -189.839 Base-Backbone interact. energy: 0.388 local terms energy: -245.930287 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: -91.800 (S_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: 291 Temperature: 1.150000 Total energy: -787.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.748703 (E_RNA) where: Base-Base interactions energy: -462.146 where: short stacking energy: -189.294 Base-Backbone interact. energy: -1.444 local terms energy: -232.158635 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -667.213394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.213394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613394 (E_RNA) where: Base-Base interactions energy: -359.143 where: short stacking energy: -152.449 Base-Backbone interact. energy: 0.084 local terms energy: -214.554246 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -93.600 (S_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: 291 Temperature: 1.250000 Total energy: -588.270188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.270188 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -141.423 Base-Backbone interact. energy: 0.554 local terms energy: -203.856720 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -527.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.529405 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -128.626 Base-Backbone interact. energy: 0.385 local terms energy: -177.633514 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: -88.200 (S_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: 291 Temperature: 1.350000 Total energy: -557.373674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.173674 (E_RNA) where: Base-Base interactions energy: -293.267 where: short stacking energy: -128.987 Base-Backbone interact. energy: 2.211 local terms energy: -178.117565 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1003.163431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.363431 (E_RNA) where: Base-Base interactions energy: -622.698 where: short stacking energy: -247.034 Base-Backbone interact. energy: -0.362 local terms energy: -288.303180 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -954.869129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.869129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.069129 (E_RNA) where: Base-Base interactions energy: -590.633 where: short stacking energy: -253.055 Base-Backbone interact. energy: -1.301 local terms energy: -271.135174 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -91.800 (S_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: 292 Temperature: 1.000000 Total energy: -950.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.231436 (E_RNA) where: Base-Base interactions energy: -590.994 where: short stacking energy: -248.839 Base-Backbone interact. energy: -0.736 local terms energy: -265.501565 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -851.491767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.491767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.891767 (E_RNA) where: Base-Base interactions energy: -489.341 where: short stacking energy: -213.290 Base-Backbone interact. energy: -3.058 local terms energy: -265.492890 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: -93.600 (S_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: 292 Temperature: 1.100000 Total energy: -799.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.724878 (E_RNA) where: Base-Base interactions energy: -474.163 where: short stacking energy: -191.051 Base-Backbone interact. energy: -1.467 local terms energy: -232.094614 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -805.162183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.162183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.562183 (E_RNA) where: Base-Base interactions energy: -471.367 where: short stacking energy: -196.086 Base-Backbone interact. energy: 1.192 local terms energy: -241.387383 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -692.966416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.966416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166416 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.013 local terms energy: -211.851465 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -618.515507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.515507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915507 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -154.426 Base-Backbone interact. energy: -1.116 local terms energy: -207.518383 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: -93.600 (S_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: -571.873453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873453 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -125.817 Base-Backbone interact. energy: 1.540 local terms energy: -177.292757 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -552.112942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112942 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.097 local terms energy: -178.640612 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -983.713972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.713972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.113972 (E_RNA) where: Base-Base interactions energy: -598.178 where: short stacking energy: -235.913 Base-Backbone interact. energy: -0.254 local terms energy: -291.681074 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -944.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.699618 (E_RNA) where: Base-Base interactions energy: -574.132 where: short stacking energy: -238.591 Base-Backbone interact. energy: -1.167 local terms energy: -277.400649 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -944.434056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.434056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.634056 (E_RNA) where: Base-Base interactions energy: -594.702 where: short stacking energy: -255.921 Base-Backbone interact. energy: -0.434 local terms energy: -257.497942 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: -91.800 (S_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: 293 Temperature: 1.050000 Total energy: -864.463148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.463148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.863148 (E_RNA) where: Base-Base interactions energy: -512.574 where: short stacking energy: -242.835 Base-Backbone interact. energy: -0.800 local terms energy: -257.488819 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -813.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.954565 (E_RNA) where: Base-Base interactions energy: -470.548 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.580 local terms energy: -250.826466 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -788.166356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.166356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.566356 (E_RNA) where: Base-Base interactions energy: -459.275 where: short stacking energy: -181.895 Base-Backbone interact. energy: 2.189 local terms energy: -237.480152 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -713.135035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.135035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.935035 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -177.861 Base-Backbone interact. energy: -2.151 local terms energy: -227.216852 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -88.200 (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: 293 Temperature: 1.250000 Total energy: -606.091609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291609 (E_RNA) where: Base-Base interactions energy: -309.789 where: short stacking energy: -134.238 Base-Backbone interact. energy: -1.248 local terms energy: -203.253835 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: -91.800 (S_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: -573.766902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.966902 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.982 local terms energy: -180.436079 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -553.829939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.229939 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -128.330 Base-Backbone interact. energy: 0.479 local terms energy: -185.980176 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -996.064875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.064875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.464875 (E_RNA) where: Base-Base interactions energy: -614.656 where: short stacking energy: -251.354 Base-Backbone interact. energy: -0.610 local terms energy: -287.198840 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -971.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.557750 (E_RNA) where: Base-Base interactions energy: -603.496 where: short stacking energy: -260.249 Base-Backbone interact. energy: -1.187 local terms energy: -272.874085 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -893.936587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.936587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.936587 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -234.828 Base-Backbone interact. energy: -0.276 local terms energy: -242.496182 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: -90.000 (S_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: 294 Temperature: 1.050000 Total energy: -861.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.796006 (E_RNA) where: Base-Base interactions energy: -516.468 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.888 local terms energy: -254.440328 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -835.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.636329 (E_RNA) where: Base-Base interactions energy: -477.510 where: short stacking energy: -196.805 Base-Backbone interact. energy: 0.404 local terms energy: -266.531043 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -787.464218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.464218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.664218 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -202.369 Base-Backbone interact. energy: 1.595 local terms energy: -234.615476 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -702.859218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.859218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.259218 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -178.772 Base-Backbone interact. energy: 3.922 local terms energy: -211.718072 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: -93.600 (S_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: -617.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126961 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.618 local terms energy: -206.099121 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: -88.200 (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: 294 Temperature: 1.300000 Total energy: -584.919102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319102 (E_RNA) where: Base-Base interactions energy: -313.087 where: short stacking energy: -134.586 Base-Backbone interact. energy: -1.207 local terms energy: -177.024687 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -557.400762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.400762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.800762 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.440 local terms energy: -191.708365 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -995.019051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.019051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.419051 (E_RNA) where: Base-Base interactions energy: -627.209 where: short stacking energy: -268.711 Base-Backbone interact. energy: -1.568 local terms energy: -272.642240 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -956.508638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.508638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.308638 (E_RNA) where: Base-Base interactions energy: -590.300 where: short stacking energy: -258.004 Base-Backbone interact. energy: -1.133 local terms energy: -276.875188 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -928.890762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.890762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.090762 (E_RNA) where: Base-Base interactions energy: -565.912 where: short stacking energy: -242.690 Base-Backbone interact. energy: 0.202 local terms energy: -271.380355 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -855.311113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.311113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.511113 (E_RNA) where: Base-Base interactions energy: -505.968 where: short stacking energy: -210.556 Base-Backbone interact. energy: -1.672 local terms energy: -255.871118 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -841.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.093516 (E_RNA) where: Base-Base interactions energy: -518.113 where: short stacking energy: -214.550 Base-Backbone interact. energy: -1.073 local terms energy: -230.907980 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -772.393242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.393242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.793242 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -185.972 Base-Backbone interact. energy: -1.467 local terms energy: -230.886960 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -689.343900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.343900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743900 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -149.100 Base-Backbone interact. energy: -1.335 local terms energy: -213.807683 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: -93.600 (S_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: 295 Temperature: 1.250000 Total energy: -589.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814033 (E_RNA) where: Base-Base interactions energy: -310.772 where: short stacking energy: -117.222 Base-Backbone interact. energy: -2.321 local terms energy: -184.720831 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: -91.800 (S_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: 295 Temperature: 1.300000 Total energy: -578.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.777144 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.775 local terms energy: -201.749905 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -547.556017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956017 (E_RNA) where: Base-Base interactions energy: -275.217 where: short stacking energy: -129.753 Base-Backbone interact. energy: 1.402 local terms energy: -189.140526 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: -84.600 (S_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: 296 Temperature: 0.900000 Total energy: -1004.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.847636 (E_RNA) where: Base-Base interactions energy: -626.560 where: short stacking energy: -271.575 Base-Backbone interact. energy: -0.532 local terms energy: -283.756041 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -972.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.162638 (E_RNA) where: Base-Base interactions energy: -597.126 where: short stacking energy: -256.809 Base-Backbone interact. energy: -1.116 local terms energy: -283.920913 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -917.357187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.357187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.357187 (E_RNA) where: Base-Base interactions energy: -566.956 where: short stacking energy: -226.743 Base-Backbone interact. energy: 1.719 local terms energy: -262.119843 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -819.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.066253 (E_RNA) where: Base-Base interactions energy: -479.724 where: short stacking energy: -200.393 Base-Backbone interact. energy: -0.681 local terms energy: -250.661836 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -835.940856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.940856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.340856 (E_RNA) where: Base-Base interactions energy: -496.606 where: short stacking energy: -207.196 Base-Backbone interact. energy: -1.457 local terms energy: -244.277465 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: -93.600 (S_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: 296 Temperature: 1.150000 Total energy: -790.573722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.573722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.973722 (E_RNA) where: Base-Base interactions energy: -455.513 where: short stacking energy: -190.643 Base-Backbone interact. energy: -1.723 local terms energy: -239.738328 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -694.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727583 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.630 local terms energy: -223.718657 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: -93.600 (S_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: 296 Temperature: 1.250000 Total energy: -597.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922933 (E_RNA) where: Base-Base interactions energy: -313.259 where: short stacking energy: -124.728 Base-Backbone interact. energy: -1.270 local terms energy: -191.394357 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: -91.800 (S_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: 296 Temperature: 1.300000 Total energy: -604.882560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682560 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -144.310 Base-Backbone interact. energy: 0.390 local terms energy: -191.586401 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -547.369999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769999 (E_RNA) where: Base-Base interactions energy: -283.178 where: short stacking energy: -126.820 Base-Backbone interact. energy: 0.238 local terms energy: -170.830379 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: -93.600 (S_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: 297 Temperature: 0.900000 Total energy: -999.419055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.819055 (E_RNA) where: Base-Base interactions energy: -618.395 where: short stacking energy: -258.502 Base-Backbone interact. energy: -0.602 local terms energy: -286.822566 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -973.973231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.973231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.173231 (E_RNA) where: Base-Base interactions energy: -607.773 where: short stacking energy: -265.668 Base-Backbone interact. energy: 0.673 local terms energy: -275.072790 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -78.952 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -936.000421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.200421 (E_RNA) where: Base-Base interactions energy: -566.383 where: short stacking energy: -240.460 Base-Backbone interact. energy: -0.706 local terms energy: -277.111760 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -851.560637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.560637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.960637 (E_RNA) where: Base-Base interactions energy: -519.278 where: short stacking energy: -199.973 Base-Backbone interact. energy: -0.157 local terms energy: -238.525489 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -815.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.480472 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -211.800 Base-Backbone interact. energy: 1.959 local terms energy: -250.688427 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: -91.800 (S_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: 297 Temperature: 1.150000 Total energy: -790.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.676012 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.127 local terms energy: -216.965477 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -707.481116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.481116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681116 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -159.977 Base-Backbone interact. energy: 0.196 local terms energy: -224.603973 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -91.800 (S_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: 297 Temperature: 1.250000 Total energy: -575.542066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.742066 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -145.769 Base-Backbone interact. energy: 0.618 local terms energy: -189.160916 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: -91.800 (S_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: -597.271996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.471996 (E_RNA) where: Base-Base interactions energy: -333.576 where: short stacking energy: -140.671 Base-Backbone interact. energy: 3.879 local terms energy: -175.775763 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -535.869379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269379 (E_RNA) where: Base-Base interactions energy: -280.249 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.633 local terms energy: -161.387375 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: -93.600 (S_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: 298 Temperature: 0.900000 Total energy: -1004.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.128832 (E_RNA) where: Base-Base interactions energy: -622.193 where: short stacking energy: -256.774 Base-Backbone interact. energy: -1.943 local terms energy: -288.993316 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -954.441974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.441974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.841974 (E_RNA) where: Base-Base interactions energy: -598.625 where: short stacking energy: -257.655 Base-Backbone interact. energy: 0.189 local terms energy: -262.405144 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -930.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.692118 (E_RNA) where: Base-Base interactions energy: -570.044 where: short stacking energy: -221.904 Base-Backbone interact. energy: -2.756 local terms energy: -263.892590 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -850.544474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.544474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.744474 (E_RNA) where: Base-Base interactions energy: -506.185 where: short stacking energy: -209.639 Base-Backbone interact. energy: -0.705 local terms energy: -251.854506 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -810.273141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.273141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.673141 (E_RNA) where: Base-Base interactions energy: -485.216 where: short stacking energy: -208.466 Base-Backbone interact. energy: 0.595 local terms energy: -232.052330 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -760.508615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.508615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.908615 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -192.427 Base-Backbone interact. energy: -1.395 local terms energy: -220.553469 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -693.765064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.765064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165064 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -170.015 Base-Backbone interact. energy: 0.911 local terms energy: -196.115928 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: -93.600 (S_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: 298 Temperature: 1.250000 Total energy: -590.564070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.964070 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -129.352 Base-Backbone interact. energy: 0.197 local terms energy: -200.389757 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: -93.600 (S_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: 298 Temperature: 1.300000 Total energy: -586.337983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537983 (E_RNA) where: Base-Base interactions energy: -298.395 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.817 local terms energy: -195.326468 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -568.763312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.163312 (E_RNA) where: Base-Base interactions energy: -295.625 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.334 local terms energy: -179.203898 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: -93.600 (S_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: 299 Temperature: 0.900000 Total energy: -979.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.807991 (E_RNA) where: Base-Base interactions energy: -603.740 where: short stacking energy: -240.301 Base-Backbone interact. energy: -2.045 local terms energy: -280.022311 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -76.249 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -955.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.371785 (E_RNA) where: Base-Base interactions energy: -604.007 where: short stacking energy: -248.852 Base-Backbone interact. energy: -1.909 local terms energy: -259.455880 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -957.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.447424 (E_RNA) where: Base-Base interactions energy: -609.652 where: short stacking energy: -234.285 Base-Backbone interact. energy: 0.044 local terms energy: -255.838855 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -889.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.070539 (E_RNA) where: Base-Base interactions energy: -544.463 where: short stacking energy: -223.208 Base-Backbone interact. energy: -0.876 local terms energy: -250.732224 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -821.081995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.081995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.281995 (E_RNA) where: Base-Base interactions energy: -484.538 where: short stacking energy: -230.980 Base-Backbone interact. energy: 2.480 local terms energy: -247.223783 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -804.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.128590 (E_RNA) where: Base-Base interactions energy: -465.030 where: short stacking energy: -196.109 Base-Backbone interact. energy: -0.929 local terms energy: -248.169810 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -698.390288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.390288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590288 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -160.989 Base-Backbone interact. energy: -1.672 local terms energy: -206.406570 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: -91.800 (S_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: 299 Temperature: 1.250000 Total energy: -576.769480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769480 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -130.779 Base-Backbone interact. energy: 0.842 local terms energy: -194.496784 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: -90.000 (S_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: 299 Temperature: 1.300000 Total energy: -574.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.606269 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -141.112 Base-Backbone interact. energy: -1.164 local terms energy: -181.943368 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -558.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.062352 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -126.102 Base-Backbone interact. energy: 3.420 local terms energy: -177.089841 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: -90.000 (S_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: 300 Temperature: 0.900000 Total energy: -991.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.256960 (E_RNA) where: Base-Base interactions energy: -607.232 where: short stacking energy: -256.543 Base-Backbone interact. energy: -0.380 local terms energy: -290.644963 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -74.918 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -953.309251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.309251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.309251 (E_RNA) where: Base-Base interactions energy: -577.389 where: short stacking energy: -241.498 Base-Backbone interact. energy: 0.172 local terms energy: -286.091791 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -918.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.863908 (E_RNA) where: Base-Base interactions energy: -569.040 where: short stacking energy: -219.274 Base-Backbone interact. energy: 0.552 local terms energy: -258.376272 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -882.748173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.748173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.948173 (E_RNA) where: Base-Base interactions energy: -514.484 where: short stacking energy: -224.038 Base-Backbone interact. energy: -2.084 local terms energy: -274.380837 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: -91.800 (S_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: 300 Temperature: 1.100000 Total energy: -822.075368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.075368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.475368 (E_RNA) where: Base-Base interactions energy: -484.565 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.983 local terms energy: -242.927440 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -793.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.081933 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.893 local terms energy: -264.554930 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -708.027646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.027646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.227646 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -160.538 Base-Backbone interact. energy: 0.363 local terms energy: -213.978852 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -91.800 (S_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: 300 Temperature: 1.250000 Total energy: -597.411434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.411434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811434 (E_RNA) where: Base-Base interactions energy: -307.323 where: short stacking energy: -143.702 Base-Backbone interact. energy: -1.272 local terms energy: -195.215846 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: -93.600 (S_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: 300 Temperature: 1.300000 Total energy: -593.703702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103702 (E_RNA) where: Base-Base interactions energy: -325.700 where: short stacking energy: -150.314 Base-Backbone interact. energy: 3.759 local terms energy: -178.161870 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -559.118949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118949 (E_RNA) where: Base-Base interactions energy: -290.079 where: short stacking energy: -126.250 Base-Backbone interact. energy: 0.124 local terms energy: -179.163537 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: -90.000 (S_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: 301 Temperature: 0.900000 Total energy: -996.264194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.264194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.064194 (E_RNA) where: Base-Base interactions energy: -623.303 where: short stacking energy: -254.962 Base-Backbone interact. energy: -1.111 local terms energy: -283.650312 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -75.261 Dist. restrs. and SS energy: -88.200 (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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -985.335576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.335576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.535576 (E_RNA) where: Base-Base interactions energy: -616.915 where: short stacking energy: -251.677 Base-Backbone interact. energy: -1.197 local terms energy: -275.423930 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -878.627551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.627551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.827551 (E_RNA) where: Base-Base interactions energy: -515.536 where: short stacking energy: -229.934 Base-Backbone interact. energy: 0.499 local terms energy: -271.789911 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -896.850863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.850863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.850863 (E_RNA) where: Base-Base interactions energy: -556.561 where: short stacking energy: -219.034 Base-Backbone interact. energy: 1.880 local terms energy: -252.170183 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -90.000 (S_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: 301 Temperature: 1.100000 Total energy: -824.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.231210 (E_RNA) where: Base-Base interactions energy: -512.527 where: short stacking energy: -217.314 Base-Backbone interact. energy: 0.095 local terms energy: -221.799449 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -789.547590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.547590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.747590 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -193.912 Base-Backbone interact. energy: 0.736 local terms energy: -263.401531 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -682.124963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.124963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124963 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -169.234 Base-Backbone interact. energy: 0.708 local terms energy: -222.697385 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -90.000 (S_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: 301 Temperature: 1.250000 Total energy: -618.121852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.121852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521852 (E_RNA) where: Base-Base interactions energy: -325.810 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.066 local terms energy: -198.777442 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: -93.600 (S_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: -608.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645885 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -150.573 Base-Backbone interact. energy: 0.293 local terms energy: -209.634603 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -571.033197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233197 (E_RNA) where: Base-Base interactions energy: -307.356 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.598 local terms energy: -171.279544 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1013.200924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.200924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.600924 (E_RNA) where: Base-Base interactions energy: -607.076 where: short stacking energy: -270.129 Base-Backbone interact. energy: -1.520 local terms energy: -311.005430 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -974.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.477954 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -257.000 Base-Backbone interact. energy: 1.553 local terms energy: -285.130980 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -906.271998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.271998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.671998 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -236.321 Base-Backbone interact. energy: -0.667 local terms energy: -248.769550 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -890.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.137684 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -220.461 Base-Backbone interact. energy: 2.436 local terms energy: -261.499252 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: -93.600 (S_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: 302 Temperature: 1.100000 Total energy: -814.931009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.931009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.131009 (E_RNA) where: Base-Base interactions energy: -487.993 where: short stacking energy: -184.211 Base-Backbone interact. energy: -1.532 local terms energy: -233.606033 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -803.030408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.030408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.230408 (E_RNA) where: Base-Base interactions energy: -461.012 where: short stacking energy: -207.861 Base-Backbone interact. energy: -0.292 local terms energy: -249.926226 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -698.703633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.703633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903633 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.968 local terms energy: -220.664991 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -91.800 (S_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: 302 Temperature: 1.250000 Total energy: -593.618734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018734 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -140.297 Base-Backbone interact. energy: -1.118 local terms energy: -182.562383 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: -93.600 (S_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: -599.843787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243787 (E_RNA) where: Base-Base interactions energy: -304.969 where: short stacking energy: -145.074 Base-Backbone interact. energy: 0.413 local terms energy: -201.687680 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -566.742672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342672 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -119.046 Base-Backbone interact. energy: 0.775 local terms energy: -197.721097 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -999.697743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.697743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.097743 (E_RNA) where: Base-Base interactions energy: -615.219 where: short stacking energy: -260.527 Base-Backbone interact. energy: -2.242 local terms energy: -288.636413 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -960.957021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.957021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.157021 (E_RNA) where: Base-Base interactions energy: -586.851 where: short stacking energy: -261.106 Base-Backbone interact. energy: 0.135 local terms energy: -282.440628 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -890.247771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.247771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647771 (E_RNA) where: Base-Base interactions energy: -535.230 where: short stacking energy: -207.133 Base-Backbone interact. energy: 0.600 local terms energy: -262.017657 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -881.857984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.857984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.257984 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -206.594 Base-Backbone interact. energy: -0.778 local terms energy: -260.059997 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -93.600 (S_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: 303 Temperature: 1.100000 Total energy: -822.355719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.355719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.355719 (E_RNA) where: Base-Base interactions energy: -497.361 where: short stacking energy: -203.416 Base-Backbone interact. energy: -1.544 local terms energy: -233.450638 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -783.496823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.696823 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -190.285 Base-Backbone interact. energy: -0.828 local terms energy: -238.433229 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -708.099784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.099784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699784 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -171.197 Base-Backbone interact. energy: -1.077 local terms energy: -222.638385 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -602.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903485 (E_RNA) where: Base-Base interactions energy: -312.493 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.735 local terms energy: -195.675033 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: -93.600 (S_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: 303 Temperature: 1.300000 Total energy: -597.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759459 (E_RNA) where: Base-Base interactions energy: -302.008 where: short stacking energy: -145.368 Base-Backbone interact. energy: -1.872 local terms energy: -201.879601 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -548.266812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466812 (E_RNA) where: Base-Base interactions energy: -280.982 where: short stacking energy: -137.185 Base-Backbone interact. energy: 0.492 local terms energy: -175.976468 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -992.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.351129 (E_RNA) where: Base-Base interactions energy: -613.485 where: short stacking energy: -255.961 Base-Backbone interact. energy: -1.235 local terms energy: -284.631292 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -988.773392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.773392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.173392 (E_RNA) where: Base-Base interactions energy: -602.053 where: short stacking energy: -276.113 Base-Backbone interact. energy: -1.865 local terms energy: -291.255893 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -883.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.957882 (E_RNA) where: Base-Base interactions energy: -543.623 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.377 local terms energy: -245.958484 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -890.803393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.003393 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -226.141 Base-Backbone interact. energy: 0.925 local terms energy: -258.844843 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: -91.800 (S_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: 304 Temperature: 1.100000 Total energy: -801.729955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.729955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.129955 (E_RNA) where: Base-Base interactions energy: -463.830 where: short stacking energy: -195.260 Base-Backbone interact. energy: 1.207 local terms energy: -245.507409 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -763.370744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.370744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.770744 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -174.847 Base-Backbone interact. energy: -1.237 local terms energy: -233.108794 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -692.608361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.608361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408361 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -173.331 Base-Backbone interact. energy: 3.797 local terms energy: -224.070220 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -616.987075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187075 (E_RNA) where: Base-Base interactions energy: -328.064 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.068 local terms energy: -197.054372 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: -91.800 (S_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: 304 Temperature: 1.300000 Total energy: -563.491920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.691920 (E_RNA) where: Base-Base interactions energy: -292.074 where: short stacking energy: -114.981 Base-Backbone interact. energy: -1.973 local terms energy: -177.644916 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -599.800279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800279 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.222 local terms energy: -205.079479 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -994.636021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.036021 (E_RNA) where: Base-Base interactions energy: -620.707 where: short stacking energy: -261.695 Base-Backbone interact. energy: -1.068 local terms energy: -279.260656 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -983.256949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.256949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.456949 (E_RNA) where: Base-Base interactions energy: -604.004 where: short stacking energy: -244.970 Base-Backbone interact. energy: -1.574 local terms energy: -285.878751 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -922.614638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.614638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.814638 (E_RNA) where: Base-Base interactions energy: -557.887 where: short stacking energy: -238.793 Base-Backbone interact. energy: -1.138 local terms energy: -271.789747 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -884.611544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.611544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.011544 (E_RNA) where: Base-Base interactions energy: -556.749 where: short stacking energy: -229.600 Base-Backbone interact. energy: -1.257 local terms energy: -233.005292 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: -93.600 (S_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: 305 Temperature: 1.100000 Total energy: -787.455880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.455880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.255880 (E_RNA) where: Base-Base interactions energy: -467.394 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.532 local terms energy: -231.330137 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -740.396286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.396286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.796286 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.628 local terms energy: -223.916556 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -722.301132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.301132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.301132 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -178.701 Base-Backbone interact. energy: 2.122 local terms energy: -229.147894 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -90.000 (S_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: 305 Temperature: 1.250000 Total energy: -594.815758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015758 (E_RNA) where: Base-Base interactions energy: -300.753 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.967 local terms energy: -201.294994 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: -91.800 (S_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: 305 Temperature: 1.300000 Total energy: -549.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.181026 (E_RNA) where: Base-Base interactions energy: -276.317 where: short stacking energy: -130.782 Base-Backbone interact. energy: -1.765 local terms energy: -190.099040 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -545.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.356844 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.134 local terms energy: -164.596677 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1010.673584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.673584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.073584 (E_RNA) where: Base-Base interactions energy: -630.787 where: short stacking energy: -251.984 Base-Backbone interact. energy: -1.565 local terms energy: -284.721489 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -80.375 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -973.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.461535 (E_RNA) where: Base-Base interactions energy: -603.147 where: short stacking energy: -246.773 Base-Backbone interact. energy: -0.877 local terms energy: -277.437608 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -943.854993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.854993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.054993 (E_RNA) where: Base-Base interactions energy: -583.695 where: short stacking energy: -221.851 Base-Backbone interact. energy: -2.984 local terms energy: -265.376447 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -895.702305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.702305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.102305 (E_RNA) where: Base-Base interactions energy: -545.580 where: short stacking energy: -213.830 Base-Backbone interact. energy: -1.281 local terms energy: -255.241592 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -93.600 (S_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: 306 Temperature: 1.100000 Total energy: -781.522975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.522975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.522975 (E_RNA) where: Base-Base interactions energy: -453.687 where: short stacking energy: -185.434 Base-Backbone interact. energy: -1.207 local terms energy: -236.629493 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -755.138285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.138285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.538285 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -183.902 Base-Backbone interact. energy: 2.014 local terms energy: -218.003158 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -668.272654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.272654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072654 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.667 local terms energy: -210.603474 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -598.240846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.440846 (E_RNA) where: Base-Base interactions energy: -312.062 where: short stacking energy: -130.077 Base-Backbone interact. energy: -2.562 local terms energy: -191.817554 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: -91.800 (S_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: 306 Temperature: 1.300000 Total energy: -586.834519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034519 (E_RNA) where: Base-Base interactions energy: -296.825 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.861 local terms energy: -199.070499 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -541.052283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.652283 (E_RNA) where: Base-Base interactions energy: -287.601 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.759 local terms energy: -166.292280 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -999.234684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.234684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.434684 (E_RNA) where: Base-Base interactions energy: -616.365 where: short stacking energy: -251.518 Base-Backbone interact. energy: -0.697 local terms energy: -290.372012 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -973.089543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.089543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.489543 (E_RNA) where: Base-Base interactions energy: -606.618 where: short stacking energy: -258.808 Base-Backbone interact. energy: -0.920 local terms energy: -271.951098 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -912.829701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.829701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.229701 (E_RNA) where: Base-Base interactions energy: -559.812 where: short stacking energy: -232.064 Base-Backbone interact. energy: 1.521 local terms energy: -260.938181 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -888.621844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.621844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.021844 (E_RNA) where: Base-Base interactions energy: -544.688 where: short stacking energy: -231.997 Base-Backbone interact. energy: 2.235 local terms energy: -252.569239 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: -93.600 (S_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: 307 Temperature: 1.100000 Total energy: -807.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.243166 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -192.502 Base-Backbone interact. energy: -1.460 local terms energy: -237.073626 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -791.384276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.384276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.984276 (E_RNA) where: Base-Base interactions energy: -467.457 where: short stacking energy: -211.289 Base-Backbone interact. energy: -1.090 local terms energy: -236.436849 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -678.365238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.365238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565238 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -173.237 Base-Backbone interact. energy: 0.489 local terms energy: -213.899079 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: -91.800 (S_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: 307 Temperature: 1.250000 Total energy: -587.845543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.245543 (E_RNA) where: Base-Base interactions energy: -299.829 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.809 local terms energy: -193.608010 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: -93.600 (S_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: 307 Temperature: 1.300000 Total energy: -579.606110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.006110 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.105 local terms energy: -183.857976 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -529.045882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.045882 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -114.458 Base-Backbone interact. energy: 0.096 local terms energy: -166.998055 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -987.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.858006 (E_RNA) where: Base-Base interactions energy: -624.097 where: short stacking energy: -259.477 Base-Backbone interact. energy: -1.310 local terms energy: -268.451012 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -971.557785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.557785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.957785 (E_RNA) where: Base-Base interactions energy: -593.475 where: short stacking energy: -245.128 Base-Backbone interact. energy: -2.460 local terms energy: -282.022474 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -907.481461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.481461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.481461 (E_RNA) where: Base-Base interactions energy: -559.604 where: short stacking energy: -236.523 Base-Backbone interact. energy: 3.731 local terms energy: -261.608680 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -845.801124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.801124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.201124 (E_RNA) where: Base-Base interactions energy: -497.448 where: short stacking energy: -216.574 Base-Backbone interact. energy: -1.674 local terms energy: -253.079279 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -832.309996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.309996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.509996 (E_RNA) where: Base-Base interactions energy: -484.048 where: short stacking energy: -195.740 Base-Backbone interact. energy: -0.626 local terms energy: -255.836141 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: -91.800 (S_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: -760.358477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.358477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.758477 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -165.542 Base-Backbone interact. energy: -1.214 local terms energy: -227.029851 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -674.920451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.920451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920451 (E_RNA) where: Base-Base interactions energy: -383.448 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.509 local terms energy: -200.962604 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: -90.000 (S_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: 308 Temperature: 1.250000 Total energy: -595.999057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399057 (E_RNA) where: Base-Base interactions energy: -310.005 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.898 local terms energy: -191.496573 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -561.270511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470511 (E_RNA) where: Base-Base interactions energy: -295.224 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.580 local terms energy: -173.666409 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: -91.800 (S_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: 308 Temperature: 1.350000 Total energy: -555.470797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.870797 (E_RNA) where: Base-Base interactions energy: -268.954 where: short stacking energy: -124.488 Base-Backbone interact. energy: 0.701 local terms energy: -193.617512 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -981.259080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.259080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.659080 (E_RNA) where: Base-Base interactions energy: -619.545 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.861 local terms energy: -267.253087 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -977.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.378927 (E_RNA) where: Base-Base interactions energy: -609.031 where: short stacking energy: -251.963 Base-Backbone interact. energy: 0.303 local terms energy: -275.651006 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -957.511551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.511551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.911551 (E_RNA) where: Base-Base interactions energy: -584.659 where: short stacking energy: -249.729 Base-Backbone interact. energy: -0.366 local terms energy: -278.886768 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -867.291734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.291734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.691734 (E_RNA) where: Base-Base interactions energy: -534.772 where: short stacking energy: -220.069 Base-Backbone interact. energy: -0.412 local terms energy: -238.508027 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -831.815033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.015033 (E_RNA) where: Base-Base interactions energy: -500.400 where: short stacking energy: -208.642 Base-Backbone interact. energy: 2.814 local terms energy: -242.428653 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: -91.800 (S_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: -765.100456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.100456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300456 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -195.465 Base-Backbone interact. energy: 0.737 local terms energy: -222.109063 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -668.831984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.831984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031984 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -148.878 Base-Backbone interact. energy: -2.498 local terms energy: -216.553999 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: -91.800 (S_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: 309 Temperature: 1.250000 Total energy: -621.059262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.059262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.459262 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -154.749 Base-Backbone interact. energy: 1.448 local terms energy: -205.804933 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -588.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.879226 (E_RNA) where: Base-Base interactions energy: -309.527 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.629 local terms energy: -188.723501 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: -90.000 (S_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: 309 Temperature: 1.350000 Total energy: -567.160374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560374 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.590 local terms energy: -187.454294 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: -93.600 (S_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: 310 Temperature: 0.900000 Total energy: -980.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.951362 (E_RNA) where: Base-Base interactions energy: -607.449 where: short stacking energy: -255.555 Base-Backbone interact. energy: -1.048 local terms energy: -280.454697 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -959.786362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.986362 (E_RNA) where: Base-Base interactions energy: -579.743 where: short stacking energy: -245.736 Base-Backbone interact. energy: -0.669 local terms energy: -287.574406 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -938.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.417567 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -247.895 Base-Backbone interact. energy: -1.051 local terms energy: -271.543538 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -882.316333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.316333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716333 (E_RNA) where: Base-Base interactions energy: -534.257 where: short stacking energy: -215.838 Base-Backbone interact. energy: -1.614 local terms energy: -252.846043 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -802.709906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.709906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.509906 (E_RNA) where: Base-Base interactions energy: -486.059 where: short stacking energy: -204.166 Base-Backbone interact. energy: 1.011 local terms energy: -229.461624 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -780.791637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.791637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.791637 (E_RNA) where: Base-Base interactions energy: -484.234 where: short stacking energy: -192.050 Base-Backbone interact. energy: -0.971 local terms energy: -205.587232 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -698.151341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.151341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351341 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -179.932 Base-Backbone interact. energy: 0.174 local terms energy: -219.987566 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: -91.800 (S_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: 310 Temperature: 1.250000 Total energy: -619.450599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.450599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250599 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.995 local terms energy: -178.589267 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -587.452044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.652044 (E_RNA) where: Base-Base interactions energy: -297.205 where: short stacking energy: -129.326 Base-Backbone interact. energy: 0.350 local terms energy: -198.796936 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: -91.800 (S_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: 310 Temperature: 1.350000 Total energy: -596.262713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.262713 (E_RNA) where: Base-Base interactions energy: -335.717 where: short stacking energy: -135.040 Base-Backbone interact. energy: 0.160 local terms energy: -170.705540 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: -90.000 (S_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: 311 Temperature: 0.900000 Total energy: -984.282565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.282565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.482565 (E_RNA) where: Base-Base interactions energy: -610.509 where: short stacking energy: -257.360 Base-Backbone interact. energy: 1.704 local terms energy: -283.677210 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -955.317869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.317869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.717869 (E_RNA) where: Base-Base interactions energy: -584.711 where: short stacking energy: -257.158 Base-Backbone interact. energy: 0.498 local terms energy: -277.504201 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: -93.600 (S_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: 311 Temperature: 1.000000 Total energy: -943.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.011586 (E_RNA) where: Base-Base interactions energy: -586.554 where: short stacking energy: -249.701 Base-Backbone interact. energy: -0.739 local terms energy: -264.718757 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -888.817601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.817601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.217601 (E_RNA) where: Base-Base interactions energy: -539.623 where: short stacking energy: -205.518 Base-Backbone interact. energy: 0.849 local terms energy: -256.444372 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -809.039528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.039528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.239528 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -200.606 Base-Backbone interact. energy: -1.583 local terms energy: -234.590929 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -826.615633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.615633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.615633 (E_RNA) where: Base-Base interactions energy: -510.809 where: short stacking energy: -212.363 Base-Backbone interact. energy: -2.287 local terms energy: -223.519523 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -716.378418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.378418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.578418 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -172.485 Base-Backbone interact. energy: -2.024 local terms energy: -241.934383 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: -91.800 (S_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: 311 Temperature: 1.250000 Total energy: -608.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922845 (E_RNA) where: Base-Base interactions energy: -307.669 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.052 local terms energy: -209.202349 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -570.974775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174775 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.989 local terms energy: -172.398168 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: -91.800 (S_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: 311 Temperature: 1.350000 Total energy: -552.676080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.476080 (E_RNA) where: Base-Base interactions energy: -297.380 where: short stacking energy: -136.999 Base-Backbone interact. energy: -1.575 local terms energy: -165.520321 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: -88.200 (S_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: 312 Temperature: 0.900000 Total energy: -982.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.333582 (E_RNA) where: Base-Base interactions energy: -604.259 where: short stacking energy: -250.749 Base-Backbone interact. energy: 0.511 local terms energy: -285.585200 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -945.766342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.766342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.766342 (E_RNA) where: Base-Base interactions energy: -571.967 where: short stacking energy: -255.273 Base-Backbone interact. energy: -2.745 local terms energy: -281.054139 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: -90.000 (S_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: 312 Temperature: 1.000000 Total energy: -930.059636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.059636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.459636 (E_RNA) where: Base-Base interactions energy: -567.743 where: short stacking energy: -235.796 Base-Backbone interact. energy: -1.889 local terms energy: -266.827053 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -868.098862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.098862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.298862 (E_RNA) where: Base-Base interactions energy: -532.895 where: short stacking energy: -230.881 Base-Backbone interact. energy: -0.824 local terms energy: -242.579729 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: -91.800 (S_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: -875.328242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.728242 (E_RNA) where: Base-Base interactions energy: -530.840 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.291 local terms energy: -250.596996 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -769.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.364142 (E_RNA) where: Base-Base interactions energy: -462.056 where: short stacking energy: -187.064 Base-Backbone interact. energy: -1.648 local terms energy: -213.660300 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -712.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.972172 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.663 local terms energy: -227.258357 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: -91.800 (S_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: -598.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051986 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -130.921 Base-Backbone interact. energy: 1.917 local terms energy: -206.352307 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: -91.800 (S_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: -576.691022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.691022 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -142.224 Base-Backbone interact. energy: 2.287 local terms energy: -181.434628 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -554.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198489 (E_RNA) where: Base-Base interactions energy: -280.825 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.273 local terms energy: -182.100698 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: -91.800 (S_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: 313 Temperature: 0.900000 Total energy: -1003.161489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.161489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.561489 (E_RNA) where: Base-Base interactions energy: -632.853 where: short stacking energy: -266.144 Base-Backbone interact. energy: -0.227 local terms energy: -276.481800 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -67.531 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -941.236232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.236232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.636232 (E_RNA) where: Base-Base interactions energy: -570.298 where: short stacking energy: -232.377 Base-Backbone interact. energy: -2.018 local terms energy: -275.320765 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -925.840227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.840227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.240227 (E_RNA) where: Base-Base interactions energy: -565.562 where: short stacking energy: -240.053 Base-Backbone interact. energy: 0.942 local terms energy: -267.620327 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -912.334737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.334737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.734737 (E_RNA) where: Base-Base interactions energy: -559.836 where: short stacking energy: -215.072 Base-Backbone interact. energy: -2.956 local terms energy: -255.942809 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: -93.600 (S_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: 313 Temperature: 1.100000 Total energy: -870.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.136564 (E_RNA) where: Base-Base interactions energy: -536.986 where: short stacking energy: -195.843 Base-Backbone interact. energy: -1.464 local terms energy: -240.686310 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -787.482055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.482055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.882055 (E_RNA) where: Base-Base interactions energy: -459.259 where: short stacking energy: -196.315 Base-Backbone interact. energy: -1.329 local terms energy: -233.294147 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -725.733402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.733402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.333402 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -196.325 Base-Backbone interact. energy: -0.905 local terms energy: -218.949807 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -578.366754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566754 (E_RNA) where: Base-Base interactions energy: -287.547 where: short stacking energy: -131.360 Base-Backbone interact. energy: 0.364 local terms energy: -199.383870 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -571.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725550 (E_RNA) where: Base-Base interactions energy: -294.311 where: short stacking energy: -127.047 Base-Backbone interact. energy: 2.695 local terms energy: -186.109289 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -565.708576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.908576 (E_RNA) where: Base-Base interactions energy: -301.225 where: short stacking energy: -136.793 Base-Backbone interact. energy: 2.508 local terms energy: -175.191801 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: -91.800 (S_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: 314 Temperature: 0.900000 Total energy: -996.055112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.055112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.455112 (E_RNA) where: Base-Base interactions energy: -608.580 where: short stacking energy: -255.950 Base-Backbone interact. energy: -1.016 local terms energy: -292.858963 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -940.696615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.696615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.096615 (E_RNA) where: Base-Base interactions energy: -579.202 where: short stacking energy: -244.704 Base-Backbone interact. energy: -0.748 local terms energy: -267.146595 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -924.631839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.631839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.631839 (E_RNA) where: Base-Base interactions energy: -561.992 where: short stacking energy: -231.236 Base-Backbone interact. energy: -0.727 local terms energy: -271.912406 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -915.995626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.995626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.395626 (E_RNA) where: Base-Base interactions energy: -562.052 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.208 local terms energy: -259.135216 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: -93.600 (S_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: 314 Temperature: 1.100000 Total energy: -854.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.456488 (E_RNA) where: Base-Base interactions energy: -510.509 where: short stacking energy: -230.888 Base-Backbone interact. energy: 0.444 local terms energy: -252.391070 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -752.994273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.994273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.194273 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -175.770 Base-Backbone interact. energy: -2.267 local terms energy: -222.291416 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -696.296673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.296673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.296673 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -180.554 Base-Backbone interact. energy: -0.968 local terms energy: -212.382441 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: -90.000 (S_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: 314 Temperature: 1.250000 Total energy: -617.986483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.986483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386483 (E_RNA) where: Base-Base interactions energy: -337.786 where: short stacking energy: -135.651 Base-Backbone interact. energy: 1.516 local terms energy: -188.116449 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -574.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179179 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -139.134 Base-Backbone interact. energy: -1.675 local terms energy: -181.626487 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -550.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.898560 (E_RNA) where: Base-Base interactions energy: -282.056 where: short stacking energy: -131.375 Base-Backbone interact. energy: 1.473 local terms energy: -176.315251 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: -93.600 (S_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: 315 Temperature: 0.900000 Total energy: -996.871850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.871850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.071850 (E_RNA) where: Base-Base interactions energy: -621.601 where: short stacking energy: -270.120 Base-Backbone interact. energy: 0.289 local terms energy: -283.760145 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -964.707370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.707370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.107370 (E_RNA) where: Base-Base interactions energy: -578.180 where: short stacking energy: -235.699 Base-Backbone interact. energy: -2.616 local terms energy: -290.310671 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -912.430696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.430696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.830696 (E_RNA) where: Base-Base interactions energy: -560.932 where: short stacking energy: -243.453 Base-Backbone interact. energy: 1.505 local terms energy: -259.403499 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -912.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.435995 (E_RNA) where: Base-Base interactions energy: -555.633 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.740 local terms energy: -266.062882 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -864.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.390223 (E_RNA) where: Base-Base interactions energy: -528.496 where: short stacking energy: -216.953 Base-Backbone interact. energy: -0.115 local terms energy: -243.778305 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -786.060041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.060041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.260041 (E_RNA) where: Base-Base interactions energy: -473.318 where: short stacking energy: -194.959 Base-Backbone interact. energy: 0.409 local terms energy: -221.350851 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -735.337137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.337137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.737137 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -172.556 Base-Backbone interact. energy: 1.567 local terms energy: -220.523694 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: -93.600 (S_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: 315 Temperature: 1.250000 Total energy: -617.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443101 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -129.798 Base-Backbone interact. energy: -1.954 local terms energy: -187.083761 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -566.192100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192100 (E_RNA) where: Base-Base interactions energy: -278.869 where: short stacking energy: -132.649 Base-Backbone interact. energy: -1.225 local terms energy: -196.099003 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -552.906427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106427 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.886 local terms energy: -183.099025 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: -91.800 (S_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: 316 Temperature: 0.900000 Total energy: -994.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.503611 (E_RNA) where: Base-Base interactions energy: -610.607 where: short stacking energy: -269.588 Base-Backbone interact. energy: -1.518 local terms energy: -290.378823 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -982.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.987173 (E_RNA) where: Base-Base interactions energy: -623.144 where: short stacking energy: -253.670 Base-Backbone interact. energy: -0.703 local terms energy: -265.139454 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -909.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.851905 (E_RNA) where: Base-Base interactions energy: -547.062 where: short stacking energy: -225.160 Base-Backbone interact. energy: -1.377 local terms energy: -269.412350 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -865.750775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.750775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.750775 (E_RNA) where: Base-Base interactions energy: -529.887 where: short stacking energy: -218.951 Base-Backbone interact. energy: 0.231 local terms energy: -246.094113 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -855.691750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.691750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.091750 (E_RNA) where: Base-Base interactions energy: -523.912 where: short stacking energy: -235.110 Base-Backbone interact. energy: 0.416 local terms energy: -238.595019 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -800.740264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.740264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.140264 (E_RNA) where: Base-Base interactions energy: -465.972 where: short stacking energy: -184.906 Base-Backbone interact. energy: -1.028 local terms energy: -240.140225 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -675.304473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.304473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504473 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.466 local terms energy: -208.004431 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: -91.800 (S_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: 316 Temperature: 1.250000 Total energy: -614.111902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111902 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.974 local terms energy: -186.723863 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -585.410343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.810343 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.414 local terms energy: -173.547616 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -566.235079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.635079 (E_RNA) where: Base-Base interactions energy: -296.467 where: short stacking energy: -121.982 Base-Backbone interact. energy: 1.079 local terms energy: -177.247206 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: -93.600 (S_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: 317 Temperature: 0.900000 Total energy: -992.734676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.734676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.134676 (E_RNA) where: Base-Base interactions energy: -616.692 where: short stacking energy: -263.234 Base-Backbone interact. energy: -1.681 local terms energy: -280.761558 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -976.776768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.776768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.176768 (E_RNA) where: Base-Base interactions energy: -596.468 where: short stacking energy: -245.926 Base-Backbone interact. energy: -2.687 local terms energy: -284.021838 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -964.937445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.937445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.337445 (E_RNA) where: Base-Base interactions energy: -596.777 where: short stacking energy: -230.461 Base-Backbone interact. energy: -2.263 local terms energy: -272.297186 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -901.284517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.284517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.484517 (E_RNA) where: Base-Base interactions energy: -541.314 where: short stacking energy: -231.930 Base-Backbone interact. energy: -1.999 local terms energy: -266.171163 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: -91.800 (S_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: 317 Temperature: 1.100000 Total energy: -867.500733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.500733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.900733 (E_RNA) where: Base-Base interactions energy: -525.516 where: short stacking energy: -211.004 Base-Backbone interact. energy: 2.309 local terms energy: -250.694044 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -785.204294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.204294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404294 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -197.686 Base-Backbone interact. energy: 0.510 local terms energy: -231.934765 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -697.221157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.221157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421157 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.519 local terms energy: -203.689528 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: -91.800 (S_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: 317 Temperature: 1.250000 Total energy: -589.739658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939658 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -132.711 Base-Backbone interact. energy: 1.285 local terms energy: -192.150345 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: -91.800 (S_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: -580.031647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.431647 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.188 local terms energy: -186.155226 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -542.136266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536266 (E_RNA) where: Base-Base interactions energy: -287.049 where: short stacking energy: -119.178 Base-Backbone interact. energy: 0.481 local terms energy: -161.968465 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: -93.600 (S_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: 318 Temperature: 0.900000 Total energy: -979.588755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.588755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.788755 (E_RNA) where: Base-Base interactions energy: -628.058 where: short stacking energy: -263.049 Base-Backbone interact. energy: 2.637 local terms energy: -262.367748 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -983.603167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.603167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.003167 (E_RNA) where: Base-Base interactions energy: -588.198 where: short stacking energy: -241.893 Base-Backbone interact. energy: -0.190 local terms energy: -301.615556 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -912.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.594329 (E_RNA) where: Base-Base interactions energy: -558.719 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.549 local terms energy: -261.325780 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -912.952376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.952376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.352376 (E_RNA) where: Base-Base interactions energy: -566.417 where: short stacking energy: -238.212 Base-Backbone interact. energy: -1.011 local terms energy: -251.924985 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: -93.600 (S_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: 318 Temperature: 1.100000 Total energy: -885.644059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.644059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.044059 (E_RNA) where: Base-Base interactions energy: -546.751 where: short stacking energy: -221.694 Base-Backbone interact. energy: -1.265 local terms energy: -244.027726 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -791.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.104887 (E_RNA) where: Base-Base interactions energy: -455.879 where: short stacking energy: -196.649 Base-Backbone interact. energy: -1.027 local terms energy: -244.198554 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: -90.000 (S_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: 318 Temperature: 1.200000 Total energy: -600.235607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.635607 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.213 local terms energy: -189.648098 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -694.557943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.557943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557943 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -170.513 Base-Backbone interact. energy: -1.160 local terms energy: -196.952688 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: -90.000 (S_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: -585.808275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.208275 (E_RNA) where: Base-Base interactions energy: -304.817 where: short stacking energy: -154.990 Base-Backbone interact. energy: -1.192 local terms energy: -186.199997 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -547.987547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.187547 (E_RNA) where: Base-Base interactions energy: -280.601 where: short stacking energy: -127.818 Base-Backbone interact. energy: 3.632 local terms energy: -179.217888 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: -91.800 (S_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: 319 Temperature: 0.900000 Total energy: -991.715334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.715334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.115334 (E_RNA) where: Base-Base interactions energy: -614.295 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.129 local terms energy: -283.690878 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -958.502106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.502106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.902106 (E_RNA) where: Base-Base interactions energy: -590.621 where: short stacking energy: -255.134 Base-Backbone interact. energy: 2.222 local terms energy: -276.503185 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -899.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.479838 (E_RNA) where: Base-Base interactions energy: -533.866 where: short stacking energy: -223.099 Base-Backbone interact. energy: -0.901 local terms energy: -270.712665 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -898.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.302723 (E_RNA) where: Base-Base interactions energy: -541.139 where: short stacking energy: -227.526 Base-Backbone interact. energy: -1.038 local terms energy: -263.126244 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: -93.600 (S_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: 319 Temperature: 1.100000 Total energy: -849.723353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.723353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.923353 (E_RNA) where: Base-Base interactions energy: -521.168 where: short stacking energy: -205.845 Base-Backbone interact. energy: -0.292 local terms energy: -236.463077 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -775.295855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.295855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.495855 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -209.176 Base-Backbone interact. energy: 0.918 local terms energy: -210.015625 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: -91.800 (S_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: 319 Temperature: 1.200000 Total energy: -639.787882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.787882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187882 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -146.227 Base-Backbone interact. energy: 0.348 local terms energy: -184.772132 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -651.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221658 (E_RNA) where: Base-Base interactions energy: -357.667 where: short stacking energy: -162.287 Base-Backbone interact. energy: -1.530 local terms energy: -200.024629 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -566.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482197 (E_RNA) where: Base-Base interactions energy: -285.765 where: short stacking energy: -136.595 Base-Backbone interact. energy: -1.908 local terms energy: -190.808951 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -563.749528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949528 (E_RNA) where: Base-Base interactions energy: -281.829 where: short stacking energy: -124.358 Base-Backbone interact. energy: 0.964 local terms energy: -191.085203 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: -91.800 (S_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: 320 Temperature: 0.900000 Total energy: -990.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.831238 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -246.565 Base-Backbone interact. energy: -2.213 local terms energy: -295.153737 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -954.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.675576 (E_RNA) where: Base-Base interactions energy: -597.001 where: short stacking energy: -252.658 Base-Backbone interact. energy: 1.005 local terms energy: -266.680289 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -925.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.064954 (E_RNA) where: Base-Base interactions energy: -574.028 where: short stacking energy: -243.115 Base-Backbone interact. energy: -1.067 local terms energy: -256.969842 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -908.195251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.195251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.395251 (E_RNA) where: Base-Base interactions energy: -540.213 where: short stacking energy: -227.257 Base-Backbone interact. energy: -2.667 local terms energy: -273.514801 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: -91.800 (S_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: 320 Temperature: 1.100000 Total energy: -854.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.149903 (E_RNA) where: Base-Base interactions energy: -530.552 where: short stacking energy: -215.816 Base-Backbone interact. energy: -1.408 local terms energy: -231.189807 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -767.964605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.964605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.364605 (E_RNA) where: Base-Base interactions energy: -452.824 where: short stacking energy: -199.020 Base-Backbone interact. energy: -1.402 local terms energy: -220.138834 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: -93.600 (S_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: 320 Temperature: 1.200000 Total energy: -611.737179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937179 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.817 local terms energy: -219.214889 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -674.862793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262793 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -159.898 Base-Backbone interact. energy: -1.451 local terms energy: -205.925066 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -593.039489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439489 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -137.969 Base-Backbone interact. energy: -1.256 local terms energy: -186.724996 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -573.514858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114858 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -128.140 Base-Backbone interact. energy: 1.879 local terms energy: -211.257765 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: -86.400 (S_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: 321 Temperature: 0.900000 Total energy: -996.242093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.242093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.642093 (E_RNA) where: Base-Base interactions energy: -607.587 where: short stacking energy: -259.468 Base-Backbone interact. energy: -3.864 local terms energy: -291.191462 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -966.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.848101 (E_RNA) where: Base-Base interactions energy: -608.956 where: short stacking energy: -258.509 Base-Backbone interact. energy: -0.507 local terms energy: -265.385393 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -950.100797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.100797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.900797 (E_RNA) where: Base-Base interactions energy: -589.391 where: short stacking energy: -246.476 Base-Backbone interact. energy: -0.272 local terms energy: -272.237527 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: -88.200 (S_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: 321 Temperature: 1.050000 Total energy: -930.612874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.612874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.012874 (E_RNA) where: Base-Base interactions energy: -579.380 where: short stacking energy: -228.538 Base-Backbone interact. energy: -1.329 local terms energy: -256.304215 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: -93.600 (S_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: 321 Temperature: 1.100000 Total energy: -868.171724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.171724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.571724 (E_RNA) where: Base-Base interactions energy: -513.336 where: short stacking energy: -185.593 Base-Backbone interact. energy: -2.146 local terms energy: -259.089845 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -781.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.531346 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -188.947 Base-Backbone interact. energy: -0.212 local terms energy: -234.702256 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: -90.000 (S_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: 321 Temperature: 1.200000 Total energy: -640.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818453 (E_RNA) where: Base-Base interactions energy: -337.869 where: short stacking energy: -160.663 Base-Backbone interact. energy: -3.390 local terms energy: -205.560032 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -674.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.244474 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -157.694 Base-Backbone interact. energy: -2.199 local terms energy: -202.404354 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -559.424504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.424504 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -98.604 Base-Backbone interact. energy: -2.080 local terms energy: -178.207946 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -583.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.334473 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.547 local terms energy: -189.902685 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: -88.200 (S_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: 322 Temperature: 0.900000 Total energy: -996.432686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.432686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.832686 (E_RNA) where: Base-Base interactions energy: -609.011 where: short stacking energy: -255.555 Base-Backbone interact. energy: -2.293 local terms energy: -291.528891 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -958.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.474577 (E_RNA) where: Base-Base interactions energy: -586.035 where: short stacking energy: -242.797 Base-Backbone interact. energy: -2.934 local terms energy: -275.505657 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -947.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.844542 (E_RNA) where: Base-Base interactions energy: -592.826 where: short stacking energy: -240.268 Base-Backbone interact. energy: -1.891 local terms energy: -259.127836 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -915.019497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.819497 (E_RNA) where: Base-Base interactions energy: -574.473 where: short stacking energy: -241.815 Base-Backbone interact. energy: 1.051 local terms energy: -253.397227 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -88.200 (S_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: -828.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.595689 (E_RNA) where: Base-Base interactions energy: -491.623 where: short stacking energy: -195.402 Base-Backbone interact. energy: -0.400 local terms energy: -242.572854 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -776.398347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.398347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.598347 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -200.354 Base-Backbone interact. energy: 1.888 local terms energy: -234.260532 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -679.631557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.631557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831557 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -180.173 Base-Backbone interact. energy: 4.120 local terms energy: -192.754394 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: -91.800 (S_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: 322 Temperature: 1.250000 Total energy: -622.194206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.194206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594206 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -162.599 Base-Backbone interact. energy: 0.641 local terms energy: -163.763060 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -598.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.687614 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -126.665 Base-Backbone interact. energy: 0.840 local terms energy: -191.359566 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -555.133367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133367 (E_RNA) where: Base-Base interactions energy: -286.996 where: short stacking energy: -126.571 Base-Backbone interact. energy: -1.197 local terms energy: -176.940654 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: -90.000 (S_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: 323 Temperature: 0.900000 Total energy: -1000.435788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.435788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.835788 (E_RNA) where: Base-Base interactions energy: -620.410 where: short stacking energy: -273.283 Base-Backbone interact. energy: -1.160 local terms energy: -285.266658 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -978.041708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.041708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.441708 (E_RNA) where: Base-Base interactions energy: -605.607 where: short stacking energy: -246.103 Base-Backbone interact. energy: -1.879 local terms energy: -276.955463 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -935.652896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.652896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.852896 (E_RNA) where: Base-Base interactions energy: -572.192 where: short stacking energy: -236.375 Base-Backbone interact. energy: -1.951 local terms energy: -269.709627 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: -91.800 (S_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: 323 Temperature: 1.050000 Total energy: -913.672173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.672173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.072173 (E_RNA) where: Base-Base interactions energy: -559.393 where: short stacking energy: -234.187 Base-Backbone interact. energy: -0.792 local terms energy: -259.886525 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: -93.600 (S_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: 323 Temperature: 1.100000 Total energy: -852.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.462203 (E_RNA) where: Base-Base interactions energy: -522.096 where: short stacking energy: -201.340 Base-Backbone interact. energy: -2.217 local terms energy: -236.149429 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -758.841107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.841107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.041107 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -191.347 Base-Backbone interact. energy: -1.115 local terms energy: -234.462051 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -668.099155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.099155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499155 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -153.167 Base-Backbone interact. energy: 0.761 local terms energy: -188.826945 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: -93.600 (S_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: 323 Temperature: 1.250000 Total energy: -595.514654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914654 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -131.206 Base-Backbone interact. energy: 2.953 local terms energy: -204.899841 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: -93.600 (S_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: 323 Temperature: 1.300000 Total energy: -577.501673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.901673 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -127.123 Base-Backbone interact. energy: 0.021 local terms energy: -180.564740 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -546.541253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741253 (E_RNA) where: Base-Base interactions energy: -266.473 where: short stacking energy: -118.446 Base-Backbone interact. energy: 2.580 local terms energy: -190.849026 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: -91.800 (S_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: 324 Temperature: 0.900000 Total energy: -1005.117906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.117906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.517906 (E_RNA) where: Base-Base interactions energy: -635.143 where: short stacking energy: -263.923 Base-Backbone interact. energy: -0.484 local terms energy: -275.890856 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -973.469554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.469554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.669554 (E_RNA) where: Base-Base interactions energy: -596.820 where: short stacking energy: -255.335 Base-Backbone interact. energy: -1.122 local terms energy: -283.727728 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -918.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.589320 (E_RNA) where: Base-Base interactions energy: -581.428 where: short stacking energy: -237.709 Base-Backbone interact. energy: 7.222 local terms energy: -254.383026 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -893.669176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.669176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.069176 (E_RNA) where: Base-Base interactions energy: -563.452 where: short stacking energy: -236.876 Base-Backbone interact. energy: -0.895 local terms energy: -235.721520 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: -93.600 (S_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: 324 Temperature: 1.100000 Total energy: -857.568966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.568966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.768966 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -204.965 Base-Backbone interact. energy: -1.104 local terms energy: -242.240362 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -726.847074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247074 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -184.735 Base-Backbone interact. energy: 1.606 local terms energy: -202.340248 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -675.180565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.180565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580565 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -141.710 Base-Backbone interact. energy: 3.680 local terms energy: -207.342815 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: -93.600 (S_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: 324 Temperature: 1.250000 Total energy: -588.438220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.438220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838220 (E_RNA) where: Base-Base interactions energy: -304.550 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.635 local terms energy: -189.652964 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -599.481789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481789 (E_RNA) where: Base-Base interactions energy: -305.112 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.942 local terms energy: -205.312043 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: -90.000 (S_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: -543.473367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.473367 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.643 local terms energy: -176.777902 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: -90.000 (S_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: 325 Temperature: 0.900000 Total energy: -985.586480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.586480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.986480 (E_RNA) where: Base-Base interactions energy: -618.390 where: short stacking energy: -243.522 Base-Backbone interact. energy: -3.386 local terms energy: -270.210424 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -959.781309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.781309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.981309 (E_RNA) where: Base-Base interactions energy: -610.171 where: short stacking energy: -261.847 Base-Backbone interact. energy: 0.491 local terms energy: -258.301664 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -904.943076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.943076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.143076 (E_RNA) where: Base-Base interactions energy: -563.833 where: short stacking energy: -244.409 Base-Backbone interact. energy: -2.945 local terms energy: -246.364891 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -879.834073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.234073 (E_RNA) where: Base-Base interactions energy: -535.788 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.299 local terms energy: -250.147231 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -93.600 (S_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: 325 Temperature: 1.100000 Total energy: -848.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.623434 (E_RNA) where: Base-Base interactions energy: -514.027 where: short stacking energy: -199.098 Base-Backbone interact. energy: 0.132 local terms energy: -242.728464 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -689.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611878 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -167.014 Base-Backbone interact. energy: -1.618 local terms energy: -206.861829 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -684.928704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.928704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328704 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -168.842 Base-Backbone interact. energy: -1.077 local terms energy: -205.802288 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -93.600 (S_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: 325 Temperature: 1.250000 Total energy: -612.405710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.805710 (E_RNA) where: Base-Base interactions energy: -308.965 where: short stacking energy: -135.107 Base-Backbone interact. energy: -2.730 local terms energy: -207.110484 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -589.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450120 (E_RNA) where: Base-Base interactions energy: -300.904 where: short stacking energy: -139.728 Base-Backbone interact. energy: -1.457 local terms energy: -201.089526 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: -86.400 (S_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: -566.403395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603395 (E_RNA) where: Base-Base interactions energy: -306.793 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.733 local terms energy: -167.078109 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: -91.800 (S_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: 326 Temperature: 0.900000 Total energy: -994.731321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.731321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.131321 (E_RNA) where: Base-Base interactions energy: -617.462 where: short stacking energy: -249.896 Base-Backbone interact. energy: -1.240 local terms energy: -282.428397 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -995.954990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.954990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.154990 (E_RNA) where: Base-Base interactions energy: -614.158 where: short stacking energy: -246.886 Base-Backbone interact. energy: -2.157 local terms energy: -287.840348 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -943.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.648740 (E_RNA) where: Base-Base interactions energy: -580.837 where: short stacking energy: -239.165 Base-Backbone interact. energy: -1.541 local terms energy: -267.270905 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -895.767780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.767780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.167780 (E_RNA) where: Base-Base interactions energy: -540.793 where: short stacking energy: -213.422 Base-Backbone interact. energy: -0.131 local terms energy: -261.243088 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: -93.600 (S_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: 326 Temperature: 1.100000 Total energy: -876.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.488334 (E_RNA) where: Base-Base interactions energy: -530.220 where: short stacking energy: -211.967 Base-Backbone interact. energy: -0.912 local terms energy: -253.356317 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -706.176494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.176494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376494 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -172.587 Base-Backbone interact. energy: 0.735 local terms energy: -225.571982 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -726.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458268 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.975 local terms energy: -207.368447 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: -93.600 (S_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: -603.581291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781291 (E_RNA) where: Base-Base interactions energy: -304.534 where: short stacking energy: -138.593 Base-Backbone interact. energy: 1.272 local terms energy: -208.519608 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -604.366237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366237 (E_RNA) where: Base-Base interactions energy: -310.602 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.348 local terms energy: -204.112956 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: -90.000 (S_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: -559.179152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.179152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179152 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -129.100 Base-Backbone interact. energy: 1.855 local terms energy: -183.007309 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: -90.000 (S_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: 327 Temperature: 0.900000 Total energy: -997.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.770974 (E_RNA) where: Base-Base interactions energy: -615.223 where: short stacking energy: -256.862 Base-Backbone interact. energy: -1.995 local terms energy: -286.553258 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1001.718253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.718253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.718253 (E_RNA) where: Base-Base interactions energy: -631.699 where: short stacking energy: -259.703 Base-Backbone interact. energy: -0.695 local terms energy: -279.324371 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -913.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.635622 (E_RNA) where: Base-Base interactions energy: -560.780 where: short stacking energy: -228.497 Base-Backbone interact. energy: -1.026 local terms energy: -259.828806 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -880.076343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.076343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.276343 (E_RNA) where: Base-Base interactions energy: -540.270 where: short stacking energy: -220.737 Base-Backbone interact. energy: -0.869 local terms energy: -247.136714 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: -91.800 (S_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: -867.131134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.531134 (E_RNA) where: Base-Base interactions energy: -518.516 where: short stacking energy: -206.781 Base-Backbone interact. energy: 2.536 local terms energy: -257.552075 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -762.231995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.231995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.431995 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -188.077 Base-Backbone interact. energy: 1.148 local terms energy: -233.894634 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -691.125530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.125530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125530 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.470 local terms energy: -213.342204 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -650.067023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.067023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267023 (E_RNA) where: Base-Base interactions energy: -366.286 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.401 local terms energy: -192.382681 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: -91.800 (S_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: 327 Temperature: 1.300000 Total energy: -607.496570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.496570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.696570 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.593 local terms energy: -196.729751 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: -91.800 (S_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: -602.960510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160510 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.945 local terms energy: -183.948496 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: -91.800 (S_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: 328 Temperature: 0.900000 Total energy: -979.997305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.997305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.397305 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -248.249 Base-Backbone interact. energy: -2.531 local terms energy: -290.306888 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -977.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.927448 (E_RNA) where: Base-Base interactions energy: -608.704 where: short stacking energy: -247.788 Base-Backbone interact. energy: 4.277 local terms energy: -281.501120 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -911.549504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.349504 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -223.918 Base-Backbone interact. energy: 1.737 local terms energy: -282.328056 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: -88.200 (S_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: -918.184015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.184015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.384015 (E_RNA) where: Base-Base interactions energy: -548.000 where: short stacking energy: -246.295 Base-Backbone interact. energy: -0.362 local terms energy: -278.021634 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: -91.800 (S_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: -873.501652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.501652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.701652 (E_RNA) where: Base-Base interactions energy: -534.562 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.508 local terms energy: -246.632305 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -747.157788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.157788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.557788 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -170.678 Base-Backbone interact. energy: 3.201 local terms energy: -216.095873 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -681.232679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.232679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632679 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -160.032 Base-Backbone interact. energy: -1.084 local terms energy: -221.406263 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -627.269473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.269473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669473 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -137.350 Base-Backbone interact. energy: 6.380 local terms energy: -190.221627 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: -93.600 (S_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: -597.489883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689883 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -133.098 Base-Backbone interact. energy: 0.061 local terms energy: -180.354726 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: -91.800 (S_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: 328 Temperature: 1.350000 Total energy: -563.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983904 (E_RNA) where: Base-Base interactions energy: -289.375 where: short stacking energy: -130.520 Base-Backbone interact. energy: 0.900 local terms energy: -188.508570 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: -86.400 (S_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: 329 Temperature: 0.900000 Total energy: -981.605539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.005539 (E_RNA) where: Base-Base interactions energy: -596.749 where: short stacking energy: -256.012 Base-Backbone interact. energy: -1.160 local terms energy: -290.095814 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -982.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.336249 (E_RNA) where: Base-Base interactions energy: -602.316 where: short stacking energy: -244.823 Base-Backbone interact. energy: -0.832 local terms energy: -286.188459 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -898.443813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.443813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.843813 (E_RNA) where: Base-Base interactions energy: -560.161 where: short stacking energy: -237.936 Base-Backbone interact. energy: -0.370 local terms energy: -244.312182 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -878.066103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.066103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.266103 (E_RNA) where: Base-Base interactions energy: -547.229 where: short stacking energy: -223.034 Base-Backbone interact. energy: -0.541 local terms energy: -238.496052 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: -91.800 (S_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: 329 Temperature: 1.100000 Total energy: -880.794289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.794289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.194289 (E_RNA) where: Base-Base interactions energy: -537.007 where: short stacking energy: -215.698 Base-Backbone interact. energy: 1.061 local terms energy: -251.248911 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -754.874512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.874512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.274512 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -158.617 Base-Backbone interact. energy: -1.259 local terms energy: -228.232433 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: -93.600 (S_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: 329 Temperature: 1.200000 Total energy: -687.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699691 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.442 local terms energy: -221.115617 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -670.805515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.805515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205515 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -148.547 Base-Backbone interact. energy: -1.240 local terms energy: -210.143589 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: -93.600 (S_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: -563.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.834650 (E_RNA) where: Base-Base interactions energy: -275.038 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.810 local terms energy: -198.986820 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: -88.200 (S_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: 329 Temperature: 1.350000 Total energy: -555.502843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.702843 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -125.439 Base-Backbone interact. energy: 2.898 local terms energy: -153.826988 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1000.595985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.595985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.995985 (E_RNA) where: Base-Base interactions energy: -618.058 where: short stacking energy: -248.371 Base-Backbone interact. energy: -3.788 local terms energy: -285.150221 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -995.176506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.176506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.176506 (E_RNA) where: Base-Base interactions energy: -618.148 where: short stacking energy: -252.753 Base-Backbone interact. energy: 0.160 local terms energy: -287.188807 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -901.822388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.822388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.222388 (E_RNA) where: Base-Base interactions energy: -564.280 where: short stacking energy: -226.318 Base-Backbone interact. energy: -0.216 local terms energy: -243.725823 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -883.542916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.542916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.742916 (E_RNA) where: Base-Base interactions energy: -527.643 where: short stacking energy: -211.416 Base-Backbone interact. energy: -1.088 local terms energy: -263.012830 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: -91.800 (S_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: 330 Temperature: 1.100000 Total energy: -854.648455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.648455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.048455 (E_RNA) where: Base-Base interactions energy: -524.718 where: short stacking energy: -226.006 Base-Backbone interact. energy: -2.422 local terms energy: -242.908457 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -779.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.804776 (E_RNA) where: Base-Base interactions energy: -456.482 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.398 local terms energy: -233.924694 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -669.103471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.103471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503471 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -162.736 Base-Backbone interact. energy: 1.034 local terms energy: -189.076553 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -641.698499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.698499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098499 (E_RNA) where: Base-Base interactions energy: -370.789 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.326 local terms energy: -176.983696 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: -93.600 (S_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: 330 Temperature: 1.300000 Total energy: -584.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310829 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.610 local terms energy: -188.461706 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: -91.800 (S_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: 330 Temperature: 1.350000 Total energy: -555.710424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710424 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -135.712 Base-Backbone interact. energy: 0.748 local terms energy: -181.496454 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -997.455909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.455909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.855909 (E_RNA) where: Base-Base interactions energy: -610.428 where: short stacking energy: -259.425 Base-Backbone interact. energy: -1.234 local terms energy: -292.193906 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1015.685266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.685266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.085266 (E_RNA) where: Base-Base interactions energy: -639.727 where: short stacking energy: -245.691 Base-Backbone interact. energy: 2.607 local terms energy: -284.965271 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -951.810944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.810944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.210944 (E_RNA) where: Base-Base interactions energy: -575.920 where: short stacking energy: -245.384 Base-Backbone interact. energy: -1.537 local terms energy: -280.754231 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -897.720980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.720980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.720980 (E_RNA) where: Base-Base interactions energy: -547.540 where: short stacking energy: -217.381 Base-Backbone interact. energy: -0.591 local terms energy: -259.590169 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: -90.000 (S_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: 331 Temperature: 1.100000 Total energy: -836.998918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.998918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.398918 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -208.085 Base-Backbone interact. energy: -1.665 local terms energy: -235.917869 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -770.600346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.600346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.800346 (E_RNA) where: Base-Base interactions energy: -462.483 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.937 local terms energy: -215.380567 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -651.978564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.978564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778564 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.808 local terms energy: -189.047081 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -657.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027963 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -157.609 Base-Backbone interact. energy: 1.174 local terms energy: -193.624404 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: -90.000 (S_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: 331 Temperature: 1.300000 Total energy: -558.055059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455059 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -122.977 Base-Backbone interact. energy: 4.056 local terms energy: -187.425592 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: -93.600 (S_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: 331 Temperature: 1.350000 Total energy: -577.067772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267772 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -125.091 Base-Backbone interact. energy: 1.802 local terms energy: -192.886247 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1009.181969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.181969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.181969 (E_RNA) where: Base-Base interactions energy: -635.050 where: short stacking energy: -266.632 Base-Backbone interact. energy: -0.214 local terms energy: -283.917787 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: -90.000 (S_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: -975.230976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.230976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.430976 (E_RNA) where: Base-Base interactions energy: -611.126 where: short stacking energy: -261.202 Base-Backbone interact. energy: 0.539 local terms energy: -272.843377 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -932.885426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.885426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.285426 (E_RNA) where: Base-Base interactions energy: -573.609 where: short stacking energy: -232.478 Base-Backbone interact. energy: 0.559 local terms energy: -266.235060 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -888.748701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.748701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.748701 (E_RNA) where: Base-Base interactions energy: -544.344 where: short stacking energy: -219.300 Base-Backbone interact. energy: -0.785 local terms energy: -253.619649 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: -90.000 (S_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: 332 Temperature: 1.100000 Total energy: -863.864527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.264527 (E_RNA) where: Base-Base interactions energy: -532.413 where: short stacking energy: -229.189 Base-Backbone interact. energy: 2.440 local terms energy: -240.291539 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -757.261299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.261299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.461299 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -171.190 Base-Backbone interact. energy: -1.176 local terms energy: -230.925878 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -645.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266838 (E_RNA) where: Base-Base interactions energy: -342.027 where: short stacking energy: -151.137 Base-Backbone interact. energy: -2.908 local terms energy: -212.331436 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -644.993575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.993575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193575 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -143.912 Base-Backbone interact. energy: 0.353 local terms energy: -205.529273 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: -91.800 (S_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: 332 Temperature: 1.300000 Total energy: -577.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963560 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -132.592 Base-Backbone interact. energy: 0.568 local terms energy: -219.159841 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: -90.000 (S_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: -555.694988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.094988 (E_RNA) where: Base-Base interactions energy: -269.318 where: short stacking energy: -123.134 Base-Backbone interact. energy: -1.453 local terms energy: -200.324860 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -986.883507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.883507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.083507 (E_RNA) where: Base-Base interactions energy: -621.957 where: short stacking energy: -258.844 Base-Backbone interact. energy: -3.006 local terms energy: -270.121416 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -978.455664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.455664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.855664 (E_RNA) where: Base-Base interactions energy: -594.687 where: short stacking energy: -276.775 Base-Backbone interact. energy: 3.085 local terms energy: -293.254213 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -919.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.888914 (E_RNA) where: Base-Base interactions energy: -551.671 where: short stacking energy: -222.365 Base-Backbone interact. energy: -0.798 local terms energy: -275.419503 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -911.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.120960 (E_RNA) where: Base-Base interactions energy: -554.203 where: short stacking energy: -209.050 Base-Backbone interact. energy: 1.311 local terms energy: -267.228661 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: -91.800 (S_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: 333 Temperature: 1.100000 Total energy: -823.640530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.640530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.840530 (E_RNA) where: Base-Base interactions energy: -477.583 where: short stacking energy: -214.956 Base-Backbone interact. energy: 1.216 local terms energy: -255.472668 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -764.390195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.390195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.790195 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -201.954 Base-Backbone interact. energy: 0.223 local terms energy: -216.451157 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -661.804547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004547 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.961 local terms energy: -214.365364 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: -91.800 (S_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: -588.019006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419006 (E_RNA) where: Base-Base interactions energy: -310.075 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.807 local terms energy: -183.537166 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -603.117057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917057 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -127.818 Base-Backbone interact. energy: -1.094 local terms energy: -188.757689 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: -88.200 (S_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: -570.638349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.638349 (E_RNA) where: Base-Base interactions energy: -302.869 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.958 local terms energy: -176.811280 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1006.958056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.358056 (E_RNA) where: Base-Base interactions energy: -637.280 where: short stacking energy: -267.902 Base-Backbone interact. energy: -1.673 local terms energy: -274.404736 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -971.815132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.815132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.015132 (E_RNA) where: Base-Base interactions energy: -603.480 where: short stacking energy: -251.825 Base-Backbone interact. energy: -0.748 local terms energy: -275.786961 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -77.706 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -903.512341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.512341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.912341 (E_RNA) where: Base-Base interactions energy: -557.278 where: short stacking energy: -228.200 Base-Backbone interact. energy: -2.415 local terms energy: -250.219749 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -900.043414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.443414 (E_RNA) where: Base-Base interactions energy: -544.737 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.701 local terms energy: -261.005374 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -826.014308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.014308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.014308 (E_RNA) where: Base-Base interactions energy: -489.591 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.838 local terms energy: -245.585736 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -797.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.365979 (E_RNA) where: Base-Base interactions energy: -488.478 where: short stacking energy: -205.974 Base-Backbone interact. energy: 0.423 local terms energy: -216.311384 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: -93.600 (S_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: -635.584280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.584280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984280 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -141.878 Base-Backbone interact. energy: -2.018 local terms energy: -213.353683 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -669.126775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.126775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326775 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -161.156 Base-Backbone interact. energy: -1.341 local terms energy: -217.482590 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -91.800 (S_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: -548.750051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.950051 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -121.833 Base-Backbone interact. energy: 1.740 local terms energy: -171.276587 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -597.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796880 (E_RNA) where: Base-Base interactions energy: -343.542 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.518 local terms energy: -165.737447 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -1007.803841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.803841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.003841 (E_RNA) where: Base-Base interactions energy: -625.626 where: short stacking energy: -270.825 Base-Backbone interact. energy: -1.571 local terms energy: -288.807219 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -936.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.293331 (E_RNA) where: Base-Base interactions energy: -581.148 where: short stacking energy: -240.851 Base-Backbone interact. energy: 0.694 local terms energy: -262.838554 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -93.600 (S_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: 335 Temperature: 1.000000 Total energy: -957.714708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.714708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.114708 (E_RNA) where: Base-Base interactions energy: -608.867 where: short stacking energy: -242.896 Base-Backbone interact. energy: -1.200 local terms energy: -254.047318 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -887.735962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.735962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.135962 (E_RNA) where: Base-Base interactions energy: -541.780 where: short stacking energy: -230.550 Base-Backbone interact. energy: -0.773 local terms energy: -251.582633 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -818.162528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.162528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.562528 (E_RNA) where: Base-Base interactions energy: -486.425 where: short stacking energy: -193.356 Base-Backbone interact. energy: -1.096 local terms energy: -237.041524 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: -93.600 (S_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: 335 Temperature: 1.150000 Total energy: -770.386237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.386237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.786237 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -191.730 Base-Backbone interact. energy: -0.152 local terms energy: -241.143304 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: -93.600 (S_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: -618.210239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610239 (E_RNA) where: Base-Base interactions energy: -317.846 where: short stacking energy: -163.346 Base-Backbone interact. energy: 0.171 local terms energy: -206.936012 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -680.619690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.619690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819690 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -169.742 Base-Backbone interact. energy: 1.682 local terms energy: -193.644584 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: -91.800 (S_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: -576.121324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521324 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.830 local terms energy: -193.258257 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -556.944696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144696 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -140.089 Base-Backbone interact. energy: 1.133 local terms energy: -176.508862 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -994.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.778613 (E_RNA) where: Base-Base interactions energy: -612.271 where: short stacking energy: -263.868 Base-Backbone interact. energy: -2.330 local terms energy: -286.177830 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -936.691850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.691850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.891850 (E_RNA) where: Base-Base interactions energy: -556.384 where: short stacking energy: -229.806 Base-Backbone interact. energy: 0.669 local terms energy: -289.177398 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -949.192837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.192837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.392837 (E_RNA) where: Base-Base interactions energy: -596.514 where: short stacking energy: -241.403 Base-Backbone interact. energy: -1.732 local terms energy: -259.146511 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: -91.800 (S_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: 336 Temperature: 1.050000 Total energy: -955.470193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.470193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.870193 (E_RNA) where: Base-Base interactions energy: -583.982 where: short stacking energy: -231.733 Base-Backbone interact. energy: -0.949 local terms energy: -276.939216 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: -93.600 (S_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: 336 Temperature: 1.100000 Total energy: -803.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.195721 (E_RNA) where: Base-Base interactions energy: -472.984 where: short stacking energy: -190.987 Base-Backbone interact. energy: -0.938 local terms energy: -238.273540 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -795.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.197116 (E_RNA) where: Base-Base interactions energy: -464.356 where: short stacking energy: -197.807 Base-Backbone interact. energy: -1.184 local terms energy: -243.657284 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -704.791360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.791360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.791360 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.858 local terms energy: -219.614847 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: -90.000 (S_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: -598.777377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.377377 (E_RNA) where: Base-Base interactions energy: -297.972 where: short stacking energy: -121.204 Base-Backbone interact. energy: -1.324 local terms energy: -213.081841 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -583.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.437952 (E_RNA) where: Base-Base interactions energy: -304.416 where: short stacking energy: -136.429 Base-Backbone interact. energy: -2.349 local terms energy: -191.673608 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: -84.600 (S_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: -573.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.044802 (E_RNA) where: Base-Base interactions energy: -305.068 where: short stacking energy: -158.793 Base-Backbone interact. energy: 0.533 local terms energy: -178.509836 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -992.985194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.985194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.185194 (E_RNA) where: Base-Base interactions energy: -623.312 where: short stacking energy: -248.825 Base-Backbone interact. energy: 0.223 local terms energy: -278.096938 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -75.374 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -953.916001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.916001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.916001 (E_RNA) where: Base-Base interactions energy: -575.009 where: short stacking energy: -237.731 Base-Backbone interact. energy: -2.122 local terms energy: -286.785069 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -72.017 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -915.017582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.017582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.417582 (E_RNA) where: Base-Base interactions energy: -564.728 where: short stacking energy: -239.440 Base-Backbone interact. energy: -1.219 local terms energy: -255.470850 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -945.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.334285 (E_RNA) where: Base-Base interactions energy: -576.063 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.314 local terms energy: -275.957415 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: -93.600 (S_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: 337 Temperature: 1.100000 Total energy: -812.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.755221 (E_RNA) where: Base-Base interactions energy: -475.367 where: short stacking energy: -210.536 Base-Backbone interact. energy: -0.823 local terms energy: -242.564982 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -789.335375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.335375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.735375 (E_RNA) where: Base-Base interactions energy: -459.091 where: short stacking energy: -200.614 Base-Backbone interact. energy: -0.005 local terms energy: -236.638901 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -749.275179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.475179 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -181.220 Base-Backbone interact. energy: -1.137 local terms energy: -242.521811 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: -91.800 (S_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: 337 Temperature: 1.250000 Total energy: -612.348031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.748031 (E_RNA) where: Base-Base interactions energy: -317.801 where: short stacking energy: -136.638 Base-Backbone interact. energy: -1.221 local terms energy: -199.725297 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: -93.600 (S_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: 337 Temperature: 1.300000 Total energy: -594.593804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993804 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.359 local terms energy: -169.111564 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: -93.600 (S_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: -568.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270661 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.662 local terms energy: -208.192333 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. 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: -995.745398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.745398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.945398 (E_RNA) where: Base-Base interactions energy: -614.008 where: short stacking energy: -258.687 Base-Backbone interact. energy: -1.181 local terms energy: -288.756369 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -950.528992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.528992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.928992 (E_RNA) where: Base-Base interactions energy: -571.291 where: short stacking energy: -228.632 Base-Backbone interact. energy: -2.336 local terms energy: -283.302616 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -947.331141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.331141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.731141 (E_RNA) where: Base-Base interactions energy: -589.331 where: short stacking energy: -247.619 Base-Backbone interact. energy: -2.360 local terms energy: -262.040532 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -893.722662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.722662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.722662 (E_RNA) where: Base-Base interactions energy: -551.284 where: short stacking energy: -230.650 Base-Backbone interact. energy: -2.071 local terms energy: -250.368118 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -785.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.313912 (E_RNA) where: Base-Base interactions energy: -449.016 where: short stacking energy: -190.357 Base-Backbone interact. energy: -0.883 local terms energy: -245.414821 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: -90.000 (S_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: 338 Temperature: 1.150000 Total energy: -772.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.089265 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -184.609 Base-Backbone interact. energy: -3.515 local terms energy: -231.183326 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -706.920989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.920989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320989 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -194.838 Base-Backbone interact. energy: 0.801 local terms energy: -207.674444 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -93.600 (S_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: 338 Temperature: 1.250000 Total energy: -640.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005996 (E_RNA) where: Base-Base interactions energy: -332.485 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.439 local terms energy: -217.082049 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: -90.000 (S_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: 338 Temperature: 1.300000 Total energy: -608.578169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978169 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.943 local terms energy: -195.751133 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: -93.600 (S_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: 338 Temperature: 1.350000 Total energy: -573.288262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688262 (E_RNA) where: Base-Base interactions energy: -299.388 where: short stacking energy: -128.518 Base-Backbone interact. energy: -3.033 local terms energy: -177.267950 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -991.464080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.464080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.864080 (E_RNA) where: Base-Base interactions energy: -616.067 where: short stacking energy: -243.260 Base-Backbone interact. energy: -0.425 local terms energy: -281.372267 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -957.291123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.291123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.691123 (E_RNA) where: Base-Base interactions energy: -585.364 where: short stacking energy: -250.916 Base-Backbone interact. energy: -3.863 local terms energy: -274.464644 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -925.216313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.216313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.216313 (E_RNA) where: Base-Base interactions energy: -580.656 where: short stacking energy: -245.363 Base-Backbone interact. energy: 3.490 local terms energy: -258.050844 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -905.806912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.006912 (E_RNA) where: Base-Base interactions energy: -564.980 where: short stacking energy: -233.601 Base-Backbone interact. energy: -1.682 local terms energy: -247.344527 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -788.277387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.277387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.677387 (E_RNA) where: Base-Base interactions energy: -464.409 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.617 local terms energy: -230.884603 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: -93.600 (S_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: 339 Temperature: 1.150000 Total energy: -791.909961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.909961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.109961 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -202.183 Base-Backbone interact. energy: -1.462 local terms energy: -257.893986 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -716.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.993193 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -186.842 Base-Backbone interact. energy: -1.448 local terms energy: -205.973221 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: -93.600 (S_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: 339 Temperature: 1.250000 Total energy: -628.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772186 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.490 local terms energy: -200.535845 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -614.803904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.803904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003904 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -143.788 Base-Backbone interact. energy: -1.876 local terms energy: -191.443817 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: -91.800 (S_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: 339 Temperature: 1.350000 Total energy: -578.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611813 (E_RNA) where: Base-Base interactions energy: -296.617 where: short stacking energy: -119.353 Base-Backbone interact. energy: 0.347 local terms energy: -188.342481 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -969.711790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.711790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.911790 (E_RNA) where: Base-Base interactions energy: -611.406 where: short stacking energy: -257.231 Base-Backbone interact. energy: -0.879 local terms energy: -265.626783 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -978.228920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.228920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.628920 (E_RNA) where: Base-Base interactions energy: -599.146 where: short stacking energy: -255.721 Base-Backbone interact. energy: -1.593 local terms energy: -283.890174 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -82.612 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -931.911978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.911978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.311978 (E_RNA) where: Base-Base interactions energy: -571.712 where: short stacking energy: -236.569 Base-Backbone interact. energy: -2.107 local terms energy: -264.492794 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -906.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.787742 (E_RNA) where: Base-Base interactions energy: -569.321 where: short stacking energy: -219.758 Base-Backbone interact. energy: -1.976 local terms energy: -241.490107 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: -93.600 (S_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: 340 Temperature: 1.100000 Total energy: -814.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898762 (E_RNA) where: Base-Base interactions energy: -472.614 where: short stacking energy: -182.831 Base-Backbone interact. energy: 0.013 local terms energy: -248.297362 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -753.823076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.823076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.223076 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -187.377 Base-Backbone interact. energy: -1.115 local terms energy: -210.428400 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -725.006921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.006921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.006921 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.928 Base-Backbone interact. energy: 0.035 local terms energy: -210.055910 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: -90.000 (S_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: 340 Temperature: 1.250000 Total energy: -618.877212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.877212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077212 (E_RNA) where: Base-Base interactions energy: -318.507 where: short stacking energy: -149.179 Base-Backbone interact. energy: -1.583 local terms energy: -206.987053 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: -91.800 (S_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: 340 Temperature: 1.300000 Total energy: -629.357837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.357837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757837 (E_RNA) where: Base-Base interactions energy: -338.560 where: short stacking energy: -162.722 Base-Backbone interact. energy: 2.510 local terms energy: -199.707618 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: -93.600 (S_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: 340 Temperature: 1.350000 Total energy: -537.516207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116207 (E_RNA) where: Base-Base interactions energy: -277.378 where: short stacking energy: -125.629 Base-Backbone interact. energy: -1.752 local terms energy: -171.985899 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -963.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.342017 (E_RNA) where: Base-Base interactions energy: -586.214 where: short stacking energy: -237.736 Base-Backbone interact. energy: -0.994 local terms energy: -283.134537 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -950.591063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.591063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.791063 (E_RNA) where: Base-Base interactions energy: -584.258 where: short stacking energy: -248.468 Base-Backbone interact. energy: -0.034 local terms energy: -274.498780 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -76.386 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -947.949166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.949166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.149166 (E_RNA) where: Base-Base interactions energy: -593.079 where: short stacking energy: -247.851 Base-Backbone interact. energy: -0.711 local terms energy: -262.358698 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -904.643121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.643121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.043121 (E_RNA) where: Base-Base interactions energy: -563.709 where: short stacking energy: -218.935 Base-Backbone interact. energy: -1.718 local terms energy: -245.616497 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: -93.600 (S_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: 341 Temperature: 1.100000 Total energy: -788.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.243403 (E_RNA) where: Base-Base interactions energy: -474.550 where: short stacking energy: -204.651 Base-Backbone interact. energy: 3.435 local terms energy: -224.129093 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -839.421840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.421840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.621840 (E_RNA) where: Base-Base interactions energy: -512.961 where: short stacking energy: -229.411 Base-Backbone interact. energy: -1.084 local terms energy: -233.576849 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -722.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.380940 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -172.652 Base-Backbone interact. energy: -1.775 local terms energy: -199.687127 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: -90.000 (S_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: 341 Temperature: 1.250000 Total energy: -630.830070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230070 (E_RNA) where: Base-Base interactions energy: -342.904 where: short stacking energy: -161.925 Base-Backbone interact. energy: 2.848 local terms energy: -197.174551 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -580.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741259 (E_RNA) where: Base-Base interactions energy: -289.539 where: short stacking energy: -119.121 Base-Backbone interact. energy: 0.109 local terms energy: -203.311639 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -88.200 (S_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: 341 Temperature: 1.350000 Total energy: -555.901751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.301751 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.419 local terms energy: -179.021904 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -975.282385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.282385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.482385 (E_RNA) where: Base-Base interactions energy: -600.585 where: short stacking energy: -261.083 Base-Backbone interact. energy: 1.003 local terms energy: -283.900872 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -75.509 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -958.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.234982 (E_RNA) where: Base-Base interactions energy: -589.150 where: short stacking energy: -257.728 Base-Backbone interact. energy: 0.590 local terms energy: -277.675031 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: -91.800 (S_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: 342 Temperature: 1.000000 Total energy: -944.633791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.633791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.633791 (E_RNA) where: Base-Base interactions energy: -583.581 where: short stacking energy: -250.842 Base-Backbone interact. energy: 0.118 local terms energy: -271.170525 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -909.574025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.574025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.974025 (E_RNA) where: Base-Base interactions energy: -556.876 where: short stacking energy: -221.779 Base-Backbone interact. energy: -1.966 local terms energy: -257.132339 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -831.808521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.008521 (E_RNA) where: Base-Base interactions energy: -501.224 where: short stacking energy: -221.881 Base-Backbone interact. energy: 1.274 local terms energy: -240.059032 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -794.414113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.414113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.814113 (E_RNA) where: Base-Base interactions energy: -458.774 where: short stacking energy: -196.869 Base-Backbone interact. energy: -1.271 local terms energy: -240.769674 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: -93.600 (S_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: 342 Temperature: 1.200000 Total energy: -645.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586162 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -153.422 Base-Backbone interact. energy: 0.706 local terms energy: -175.437170 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -688.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729929 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -164.427 Base-Backbone interact. energy: -1.588 local terms energy: -207.161023 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: -91.800 (S_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: 342 Temperature: 1.300000 Total energy: -554.354075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.354075 (E_RNA) where: Base-Base interactions energy: -276.998 where: short stacking energy: -131.810 Base-Backbone interact. energy: 0.899 local terms energy: -188.254822 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -570.747980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.747980 (E_RNA) where: Base-Base interactions energy: -304.403 where: short stacking energy: -137.398 Base-Backbone interact. energy: -1.429 local terms energy: -174.916510 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -992.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.586686 (E_RNA) where: Base-Base interactions energy: -610.089 where: short stacking energy: -265.795 Base-Backbone interact. energy: -0.315 local terms energy: -288.182973 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -955.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.953329 (E_RNA) where: Base-Base interactions energy: -587.447 where: short stacking energy: -248.217 Base-Backbone interact. energy: 0.159 local terms energy: -278.665557 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: -90.000 (S_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: 343 Temperature: 1.000000 Total energy: -942.853279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.253279 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -260.353 Base-Backbone interact. energy: -1.347 local terms energy: -271.099071 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -906.724334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.724334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.124334 (E_RNA) where: Base-Base interactions energy: -550.016 where: short stacking energy: -238.983 Base-Backbone interact. energy: -0.328 local terms energy: -262.780548 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -839.336711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.336711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.536711 (E_RNA) where: Base-Base interactions energy: -508.483 where: short stacking energy: -209.088 Base-Backbone interact. energy: -1.894 local terms energy: -237.159647 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -818.319009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.319009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.519009 (E_RNA) where: Base-Base interactions energy: -487.431 where: short stacking energy: -205.303 Base-Backbone interact. energy: 0.647 local terms energy: -239.734886 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: -91.800 (S_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: 343 Temperature: 1.200000 Total energy: -682.847347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.847347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247347 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.184 local terms energy: -205.959763 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -683.095002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.095002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295002 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -151.902 Base-Backbone interact. energy: -2.038 local terms energy: -206.552837 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: -91.800 (S_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: 343 Temperature: 1.300000 Total energy: -607.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379502 (E_RNA) where: Base-Base interactions energy: -323.978 where: short stacking energy: -151.095 Base-Backbone interact. energy: -1.127 local terms energy: -190.274397 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -563.134786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734786 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -124.156 Base-Backbone interact. energy: -1.700 local terms energy: -175.098975 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -990.855727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.855727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.255727 (E_RNA) where: Base-Base interactions energy: -590.366 where: short stacking energy: -242.885 Base-Backbone interact. energy: -1.355 local terms energy: -305.534034 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -954.166798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.166798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.166798 (E_RNA) where: Base-Base interactions energy: -597.061 where: short stacking energy: -250.399 Base-Backbone interact. energy: 0.074 local terms energy: -267.179773 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: -90.000 (S_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: 344 Temperature: 1.000000 Total energy: -919.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.627614 (E_RNA) where: Base-Base interactions energy: -559.650 where: short stacking energy: -242.990 Base-Backbone interact. energy: -1.896 local terms energy: -266.081919 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -73.899 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -903.840842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.840842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.040842 (E_RNA) where: Base-Base interactions energy: -549.608 where: short stacking energy: -214.599 Base-Backbone interact. energy: -2.184 local terms energy: -260.248463 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -840.836199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.836199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.036199 (E_RNA) where: Base-Base interactions energy: -491.714 where: short stacking energy: -222.744 Base-Backbone interact. energy: -0.383 local terms energy: -256.939348 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -762.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.794329 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -196.063 Base-Backbone interact. energy: -2.224 local terms energy: -197.893429 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: -93.600 (S_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: 344 Temperature: 1.200000 Total energy: -674.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780100 (E_RNA) where: Base-Base interactions energy: -356.103 where: short stacking energy: -171.788 Base-Backbone interact. energy: 1.618 local terms energy: -228.295016 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -704.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822288 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -156.941 Base-Backbone interact. energy: 0.690 local terms energy: -197.297221 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -596.634869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834869 (E_RNA) where: Base-Base interactions energy: -332.786 where: short stacking energy: -161.665 Base-Backbone interact. energy: 0.077 local terms energy: -172.126006 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: -91.800 (S_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: -589.344914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544914 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.464 local terms energy: -186.967981 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -982.714365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.714365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.914365 (E_RNA) where: Base-Base interactions energy: -620.055 where: short stacking energy: -240.306 Base-Backbone interact. energy: -1.376 local terms energy: -269.483528 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -948.422522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.422522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.822522 (E_RNA) where: Base-Base interactions energy: -586.255 where: short stacking energy: -218.881 Base-Backbone interact. energy: 0.381 local terms energy: -268.948873 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: -93.600 (S_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: 345 Temperature: 1.000000 Total energy: -916.218736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.218736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.618736 (E_RNA) where: Base-Base interactions energy: -555.832 where: short stacking energy: -245.631 Base-Backbone interact. energy: -3.674 local terms energy: -263.112657 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -900.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.942723 (E_RNA) where: Base-Base interactions energy: -556.914 where: short stacking energy: -227.885 Base-Backbone interact. energy: -0.658 local terms energy: -249.370710 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -827.522793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.522793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922793 (E_RNA) where: Base-Base interactions energy: -497.173 where: short stacking energy: -212.413 Base-Backbone interact. energy: -0.527 local terms energy: -236.223408 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -780.075824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.475824 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -206.163 Base-Backbone interact. energy: -0.367 local terms energy: -228.820989 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: -93.600 (S_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: 345 Temperature: 1.200000 Total energy: -692.642947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842947 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.963 local terms energy: -219.501528 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -700.424132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.424132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824132 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -162.990 Base-Backbone interact. energy: -1.413 local terms energy: -198.981229 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -589.943863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.943863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143863 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.757 local terms energy: -201.872239 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: -91.800 (S_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: -549.724608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724608 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.298 local terms energy: -163.460905 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -966.383105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.383105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.783105 (E_RNA) where: Base-Base interactions energy: -592.189 where: short stacking energy: -246.472 Base-Backbone interact. energy: -0.875 local terms energy: -279.719034 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -959.821861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.821861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.021861 (E_RNA) where: Base-Base interactions energy: -574.263 where: short stacking energy: -236.985 Base-Backbone interact. energy: -1.785 local terms energy: -291.973541 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: -91.800 (S_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: -926.709605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.709605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.109605 (E_RNA) where: Base-Base interactions energy: -561.798 where: short stacking energy: -237.761 Base-Backbone interact. energy: -0.875 local terms energy: -270.436719 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -888.715341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.715341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.915341 (E_RNA) where: Base-Base interactions energy: -559.988 where: short stacking energy: -228.709 Base-Backbone interact. energy: -1.450 local terms energy: -235.477655 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -811.048562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.048562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.448562 (E_RNA) where: Base-Base interactions energy: -471.284 where: short stacking energy: -195.563 Base-Backbone interact. energy: -0.660 local terms energy: -245.504304 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -818.899904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.899904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.299904 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -195.631 Base-Backbone interact. energy: 0.708 local terms energy: -225.319221 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -769.910734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.910734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.910734 (E_RNA) where: Base-Base interactions energy: -457.847 where: short stacking energy: -202.525 Base-Backbone interact. energy: -0.536 local terms energy: -221.526947 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: -90.000 (S_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: -641.957820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.957820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157820 (E_RNA) where: Base-Base interactions energy: -353.641 where: short stacking energy: -152.128 Base-Backbone interact. energy: 2.019 local terms energy: -198.536232 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -555.284226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.884226 (E_RNA) where: Base-Base interactions energy: -277.725 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.764 local terms energy: -190.394927 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: -86.400 (S_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: -550.863144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.663144 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -115.402 Base-Backbone interact. energy: 2.619 local terms energy: -179.968670 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -973.664832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.664832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.064832 (E_RNA) where: Base-Base interactions energy: -597.172 where: short stacking energy: -241.265 Base-Backbone interact. energy: -1.249 local terms energy: -281.643962 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -947.463027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.863027 (E_RNA) where: Base-Base interactions energy: -556.946 where: short stacking energy: -257.257 Base-Backbone interact. energy: -0.642 local terms energy: -296.274877 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -940.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.856375 (E_RNA) where: Base-Base interactions energy: -579.408 where: short stacking energy: -233.734 Base-Backbone interact. energy: -1.360 local terms energy: -270.088918 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -883.496322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.496322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.896322 (E_RNA) where: Base-Base interactions energy: -549.198 where: short stacking energy: -229.219 Base-Backbone interact. energy: -2.648 local terms energy: -238.049602 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -801.717980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.717980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.717980 (E_RNA) where: Base-Base interactions energy: -460.725 where: short stacking energy: -187.056 Base-Backbone interact. energy: -0.943 local terms energy: -250.050314 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -795.755514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.755514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.355514 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -196.422 Base-Backbone interact. energy: -2.229 local terms energy: -227.056144 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -772.897248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.297248 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -191.886 Base-Backbone interact. energy: -0.784 local terms energy: -232.713409 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -658.783224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.783224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583224 (E_RNA) where: Base-Base interactions energy: -353.818 where: short stacking energy: -142.636 Base-Backbone interact. energy: 0.070 local terms energy: -216.835114 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -557.003795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.403795 (E_RNA) where: Base-Base interactions energy: -297.643 where: short stacking energy: -110.418 Base-Backbone interact. energy: 1.562 local terms energy: -167.322495 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: -93.600 (S_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: -579.413297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413297 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -143.242 Base-Backbone interact. energy: 2.384 local terms energy: -195.026433 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: -90.000 (S_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: 348 Temperature: 0.900000 Total energy: -965.113237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.113237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.313237 (E_RNA) where: Base-Base interactions energy: -593.889 where: short stacking energy: -260.729 Base-Backbone interact. energy: -1.255 local terms energy: -278.169263 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -947.017453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.417453 (E_RNA) where: Base-Base interactions energy: -606.940 where: short stacking energy: -230.737 Base-Backbone interact. energy: -0.561 local terms energy: -245.916257 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -939.056690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.056690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.256690 (E_RNA) where: Base-Base interactions energy: -583.286 where: short stacking energy: -233.440 Base-Backbone interact. energy: 0.972 local terms energy: -264.942628 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: -91.800 (S_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: 348 Temperature: 1.050000 Total energy: -929.977297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.177297 (E_RNA) where: Base-Base interactions energy: -553.211 where: short stacking energy: -235.473 Base-Backbone interact. energy: 1.436 local terms energy: -286.402047 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: -91.800 (S_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: 348 Temperature: 1.100000 Total energy: -792.745045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.745045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.545045 (E_RNA) where: Base-Base interactions energy: -464.918 where: short stacking energy: -199.497 Base-Backbone interact. energy: 1.341 local terms energy: -240.967842 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -770.112871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.112871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.312871 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -194.868 Base-Backbone interact. energy: 0.415 local terms energy: -234.396002 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -752.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.835420 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -190.247 Base-Backbone interact. energy: -1.275 local terms energy: -231.367038 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: -88.200 (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: 348 Temperature: 1.250000 Total energy: -668.234447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634447 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -167.854 Base-Backbone interact. energy: -1.158 local terms energy: -194.825607 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: -93.600 (S_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: 348 Temperature: 1.300000 Total energy: -578.875689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.875689 (E_RNA) where: Base-Base interactions energy: -282.832 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.354 local terms energy: -205.689970 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -566.857459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.857459 (E_RNA) where: Base-Base interactions energy: -299.071 where: short stacking energy: -138.613 Base-Backbone interact. energy: 3.880 local terms energy: -181.666890 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: -90.000 (S_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: 349 Temperature: 0.900000 Total energy: -967.639619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.639619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.039619 (E_RNA) where: Base-Base interactions energy: -587.173 where: short stacking energy: -258.744 Base-Backbone interact. energy: -1.816 local terms energy: -285.050625 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -972.759913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.759913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.159913 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -231.891 Base-Backbone interact. energy: -0.807 local terms energy: -271.162246 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -948.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.015719 (E_RNA) where: Base-Base interactions energy: -612.419 where: short stacking energy: -241.409 Base-Backbone interact. energy: -2.766 local terms energy: -239.829874 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -898.893193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.893193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.293193 (E_RNA) where: Base-Base interactions energy: -547.529 where: short stacking energy: -219.962 Base-Backbone interact. energy: -4.566 local terms energy: -253.197875 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: -93.600 (S_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: 349 Temperature: 1.100000 Total energy: -834.209457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.209457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.409457 (E_RNA) where: Base-Base interactions energy: -496.925 where: short stacking energy: -206.097 Base-Backbone interact. energy: -1.747 local terms energy: -243.737020 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -776.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.099849 (E_RNA) where: Base-Base interactions energy: -456.918 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.886 local terms energy: -225.295955 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -710.319855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.319855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.319855 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -178.866 Base-Backbone interact. energy: -1.257 local terms energy: -227.590563 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: -90.000 (S_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: -664.629921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829921 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -136.430 Base-Backbone interact. energy: -2.274 local terms energy: -204.760977 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: -91.800 (S_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: 349 Temperature: 1.300000 Total energy: -572.481387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.481387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681387 (E_RNA) where: Base-Base interactions energy: -296.413 where: short stacking energy: -135.894 Base-Backbone interact. energy: -1.235 local terms energy: -183.033413 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -551.291209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.491209 (E_RNA) where: Base-Base interactions energy: -276.260 where: short stacking energy: -112.893 Base-Backbone interact. energy: -1.343 local terms energy: -181.888535 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -985.725202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.725202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.925202 (E_RNA) where: Base-Base interactions energy: -622.084 where: short stacking energy: -240.846 Base-Backbone interact. energy: -1.094 local terms energy: -270.747224 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -958.740518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.740518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.940518 (E_RNA) where: Base-Base interactions energy: -589.281 where: short stacking energy: -250.871 Base-Backbone interact. energy: -0.144 local terms energy: -277.516060 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -958.674339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.674339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.074339 (E_RNA) where: Base-Base interactions energy: -620.159 where: short stacking energy: -223.839 Base-Backbone interact. energy: 0.581 local terms energy: -245.495857 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -917.969539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.969539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.969539 (E_RNA) where: Base-Base interactions energy: -562.611 where: short stacking energy: -235.302 Base-Backbone interact. energy: -1.354 local terms energy: -264.004181 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -840.234155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.234155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.434155 (E_RNA) where: Base-Base interactions energy: -509.253 where: short stacking energy: -217.177 Base-Backbone interact. energy: 2.750 local terms energy: -241.931060 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -91.800 (S_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: 350 Temperature: 1.150000 Total energy: -817.297030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.297030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.497030 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -215.598 Base-Backbone interact. energy: -0.737 local terms energy: -242.286849 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -730.343350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.343350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.743350 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.704 local terms energy: -211.288932 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: -93.600 (S_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: 350 Temperature: 1.250000 Total energy: -654.667055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.667055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667055 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -150.191 Base-Backbone interact. energy: 1.889 local terms energy: -204.047111 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: -90.000 (S_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: 350 Temperature: 1.300000 Total energy: -594.987262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187262 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.603 local terms energy: -172.619723 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -548.339569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339569 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -125.547 Base-Backbone interact. energy: 2.887 local terms energy: -195.632344 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -972.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.906802 (E_RNA) where: Base-Base interactions energy: -597.501 where: short stacking energy: -233.909 Base-Backbone interact. energy: -0.598 local terms energy: -280.808145 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -974.305452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.305452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.705452 (E_RNA) where: Base-Base interactions energy: -608.872 where: short stacking energy: -251.056 Base-Backbone interact. energy: -0.354 local terms energy: -271.478858 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -946.831778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.831778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.031778 (E_RNA) where: Base-Base interactions energy: -614.793 where: short stacking energy: -224.932 Base-Backbone interact. energy: -3.986 local terms energy: -236.253078 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -91.800 (S_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: 351 Temperature: 1.050000 Total energy: -940.233515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.233515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.633515 (E_RNA) where: Base-Base interactions energy: -578.006 where: short stacking energy: -243.612 Base-Backbone interact. energy: -3.254 local terms energy: -265.372994 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -819.928048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.928048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.328048 (E_RNA) where: Base-Base interactions energy: -486.393 where: short stacking energy: -204.373 Base-Backbone interact. energy: 0.952 local terms energy: -249.886223 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -823.396529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.396529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.396529 (E_RNA) where: Base-Base interactions energy: -482.709 where: short stacking energy: -221.575 Base-Backbone interact. energy: -3.909 local terms energy: -246.778973 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -706.619674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.619674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.019674 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -171.439 Base-Backbone interact. energy: 0.481 local terms energy: -212.508714 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -93.600 (S_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: 351 Temperature: 1.250000 Total energy: -645.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860442 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -155.914 Base-Backbone interact. energy: 4.808 local terms energy: -193.777962 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: -93.600 (S_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: 351 Temperature: 1.300000 Total energy: -603.992065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992065 (E_RNA) where: Base-Base interactions energy: -315.874 where: short stacking energy: -143.433 Base-Backbone interact. energy: 2.292 local terms energy: -200.409962 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -543.485840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885840 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.549 local terms energy: -183.805926 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: -84.600 (S_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: 352 Temperature: 0.900000 Total energy: -979.890797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.890797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.890797 (E_RNA) where: Base-Base interactions energy: -591.083 where: short stacking energy: -275.653 Base-Backbone interact. energy: -1.496 local terms energy: -297.312101 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -90.000 (S_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: 352 Temperature: 0.950000 Total energy: -954.603434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.603434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.003434 (E_RNA) where: Base-Base interactions energy: -587.215 where: short stacking energy: -225.984 Base-Backbone interact. energy: -2.124 local terms energy: -271.664061 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -938.709996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.709996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.109996 (E_RNA) where: Base-Base interactions energy: -565.250 where: short stacking energy: -235.028 Base-Backbone interact. energy: -1.430 local terms energy: -278.430775 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -933.180272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.180272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.180272 (E_RNA) where: Base-Base interactions energy: -580.743 where: short stacking energy: -221.527 Base-Backbone interact. energy: 1.851 local terms energy: -264.288319 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: -90.000 (S_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: 352 Temperature: 1.100000 Total energy: -801.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.632224 (E_RNA) where: Base-Base interactions energy: -481.056 where: short stacking energy: -211.840 Base-Backbone interact. energy: -0.870 local terms energy: -227.706252 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -777.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.779530 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -204.468 Base-Backbone interact. energy: -0.721 local terms energy: -232.846905 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -93.600 (S_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: -689.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765334 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -153.841 Base-Backbone interact. energy: -1.745 local terms energy: -202.573169 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -651.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023790 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.748 local terms energy: -213.281187 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -93.600 (S_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: -587.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.828268 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -137.988 Base-Backbone interact. energy: -1.477 local terms energy: -183.088795 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -539.283685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.083685 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.503 local terms energy: -187.167705 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: -88.200 (S_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: 353 Temperature: 0.900000 Total energy: -990.886713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.286713 (E_RNA) where: Base-Base interactions energy: -614.198 where: short stacking energy: -270.208 Base-Backbone interact. energy: -1.771 local terms energy: -281.317288 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -977.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.000864 (E_RNA) where: Base-Base interactions energy: -610.643 where: short stacking energy: -237.933 Base-Backbone interact. energy: 1.631 local terms energy: -274.988081 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -919.664950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.664950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.664950 (E_RNA) where: Base-Base interactions energy: -569.078 where: short stacking energy: -226.337 Base-Backbone interact. energy: 5.312 local terms energy: -265.898928 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -922.600991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.600991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.000991 (E_RNA) where: Base-Base interactions energy: -580.936 where: short stacking energy: -221.769 Base-Backbone interact. energy: -2.331 local terms energy: -245.733264 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: -93.600 (S_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: 353 Temperature: 1.100000 Total energy: -823.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.901353 (E_RNA) where: Base-Base interactions energy: -481.195 where: short stacking energy: -206.743 Base-Backbone interact. energy: 0.067 local terms energy: -252.773512 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: -90.000 (S_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: -722.368655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.368655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.568655 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -169.661 Base-Backbone interact. energy: -1.015 local terms energy: -220.184162 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -750.706377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.706377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.106377 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -190.754 Base-Backbone interact. energy: -1.763 local terms energy: -215.289775 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -641.377819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.377819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777819 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.718 local terms energy: -198.073729 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: -93.600 (S_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: 353 Temperature: 1.300000 Total energy: -565.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.800838 (E_RNA) where: Base-Base interactions energy: -286.898 where: short stacking energy: -130.543 Base-Backbone interact. energy: -1.146 local terms energy: -183.756562 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -569.052083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852083 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -132.729 Base-Backbone interact. energy: 1.398 local terms energy: -191.481556 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: -88.200 (S_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: 354 Temperature: 0.900000 Total energy: -978.629653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.829653 (E_RNA) where: Base-Base interactions energy: -598.771 where: short stacking energy: -249.901 Base-Backbone interact. energy: 2.192 local terms energy: -290.250476 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -973.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.512894 (E_RNA) where: Base-Base interactions energy: -600.024 where: short stacking energy: -244.773 Base-Backbone interact. energy: -0.093 local terms energy: -281.395933 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -932.365362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.365362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.765362 (E_RNA) where: Base-Base interactions energy: -584.564 where: short stacking energy: -246.176 Base-Backbone interact. energy: 0.015 local terms energy: -254.216859 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -924.551156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.551156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.751156 (E_RNA) where: Base-Base interactions energy: -576.262 where: short stacking energy: -239.712 Base-Backbone interact. energy: -0.426 local terms energy: -256.062886 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: -91.800 (S_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: 354 Temperature: 1.100000 Total energy: -831.539792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.539792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.739792 (E_RNA) where: Base-Base interactions energy: -496.046 where: short stacking energy: -230.369 Base-Backbone interact. energy: -0.558 local terms energy: -243.135766 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: -91.800 (S_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: 354 Temperature: 1.150000 Total energy: -722.998136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.998136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.198136 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -163.414 Base-Backbone interact. energy: -2.982 local terms energy: -235.591521 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -716.132997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.132997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.132997 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -170.093 Base-Backbone interact. energy: -1.175 local terms energy: -200.267333 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -697.540488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.540488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540488 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -162.636 Base-Backbone interact. energy: 0.494 local terms energy: -213.825275 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: -90.000 (S_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: 354 Temperature: 1.300000 Total energy: -586.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808226 (E_RNA) where: Base-Base interactions energy: -297.648 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.656 local terms energy: -196.504483 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -599.785630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985630 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -165.132 Base-Backbone interact. energy: -1.380 local terms energy: -188.522756 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -91.800 (S_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: 355 Temperature: 0.900000 Total energy: -972.657428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.657428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.057428 (E_RNA) where: Base-Base interactions energy: -586.213 where: short stacking energy: -252.334 Base-Backbone interact. energy: -0.630 local terms energy: -292.214128 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -998.626098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.626098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.626098 (E_RNA) where: Base-Base interactions energy: -621.222 where: short stacking energy: -251.922 Base-Backbone interact. energy: -2.653 local terms energy: -284.751737 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -953.358093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.358093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.158093 (E_RNA) where: Base-Base interactions energy: -594.308 where: short stacking energy: -256.390 Base-Backbone interact. energy: -0.608 local terms energy: -270.242826 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: -88.200 (S_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: 355 Temperature: 1.050000 Total energy: -909.016920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.016920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.216920 (E_RNA) where: Base-Base interactions energy: -541.779 where: short stacking energy: -229.605 Base-Backbone interact. energy: -0.940 local terms energy: -274.498319 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: -91.800 (S_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: 355 Temperature: 1.100000 Total energy: -815.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.519668 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -209.495 Base-Backbone interact. energy: -0.532 local terms energy: -246.293973 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -749.925683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.925683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.325683 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.106 local terms energy: -240.788156 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -711.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.659953 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -187.911 Base-Backbone interact. energy: 0.361 local terms energy: -225.102695 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -708.537447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.537447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937447 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -153.069 Base-Backbone interact. energy: -1.232 local terms energy: -212.300420 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: -93.600 (S_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: 355 Temperature: 1.300000 Total energy: -586.398730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.398730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598730 (E_RNA) where: Base-Base interactions energy: -299.554 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.296 local terms energy: -194.748196 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -585.772251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772251 (E_RNA) where: Base-Base interactions energy: -298.545 where: short stacking energy: -146.437 Base-Backbone interact. energy: 0.019 local terms energy: -197.245465 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1009.481658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.881658 (E_RNA) where: Base-Base interactions energy: -622.474 where: short stacking energy: -272.168 Base-Backbone interact. energy: -0.153 local terms energy: -293.254257 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -963.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.827698 (E_RNA) where: Base-Base interactions energy: -590.190 where: short stacking energy: -249.697 Base-Backbone interact. energy: -0.319 local terms energy: -279.318136 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -934.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.650688 (E_RNA) where: Base-Base interactions energy: -576.170 where: short stacking energy: -222.107 Base-Backbone interact. energy: 1.077 local terms energy: -267.557007 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: -91.800 (S_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: 356 Temperature: 1.050000 Total energy: -891.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.997904 (E_RNA) where: Base-Base interactions energy: -532.695 where: short stacking energy: -218.781 Base-Backbone interact. energy: -2.107 local terms energy: -263.195714 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: -93.600 (S_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: 356 Temperature: 1.100000 Total energy: -795.651172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.651172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.051172 (E_RNA) where: Base-Base interactions energy: -465.185 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.172 local terms energy: -236.694143 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -804.391694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.391694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.791694 (E_RNA) where: Base-Base interactions energy: -472.679 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.567 local terms energy: -236.545597 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -694.080013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.080013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480013 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -182.195 Base-Backbone interact. energy: 1.709 local terms energy: -194.918414 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -656.765242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.765242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965242 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -139.850 Base-Backbone interact. energy: -3.257 local terms energy: -212.131705 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: -91.800 (S_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: 356 Temperature: 1.300000 Total energy: -603.954429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154429 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -133.366 Base-Backbone interact. energy: 0.413 local terms energy: -204.731894 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -569.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.618003 (E_RNA) where: Base-Base interactions energy: -307.305 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.618 local terms energy: -175.930376 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -994.175135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.375135 (E_RNA) where: Base-Base interactions energy: -613.012 where: short stacking energy: -258.767 Base-Backbone interact. energy: -0.270 local terms energy: -289.093397 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -955.502516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.502516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.702516 (E_RNA) where: Base-Base interactions energy: -596.497 where: short stacking energy: -233.947 Base-Backbone interact. energy: -1.120 local terms energy: -266.084741 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -932.294444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.294444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.694444 (E_RNA) where: Base-Base interactions energy: -573.776 where: short stacking energy: -244.227 Base-Backbone interact. energy: -1.980 local terms energy: -262.938490 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -928.596356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.596356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.996356 (E_RNA) where: Base-Base interactions energy: -569.753 where: short stacking energy: -233.009 Base-Backbone interact. energy: -0.802 local terms energy: -264.441780 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: -93.600 (S_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: 357 Temperature: 1.100000 Total energy: -807.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.243730 (E_RNA) where: Base-Base interactions energy: -476.028 where: short stacking energy: -217.182 Base-Backbone interact. energy: 3.256 local terms energy: -242.472375 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -760.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.114001 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -196.377 Base-Backbone interact. energy: 0.004 local terms energy: -222.947673 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -744.278751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.678751 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -156.396 Base-Backbone interact. energy: -1.760 local terms energy: -212.813379 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: -93.600 (S_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: 357 Temperature: 1.250000 Total energy: -660.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449959 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -163.018 Base-Backbone interact. energy: -1.249 local terms energy: -204.270473 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: -88.200 (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: 357 Temperature: 1.300000 Total energy: -574.620729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.620729 (E_RNA) where: Base-Base interactions energy: -292.631 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.223 local terms energy: -191.766364 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -550.921900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.321900 (E_RNA) where: Base-Base interactions energy: -278.296 where: short stacking energy: -121.084 Base-Backbone interact. energy: 0.760 local terms energy: -179.786310 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1026.641675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.641675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.041675 (E_RNA) where: Base-Base interactions energy: -643.154 where: short stacking energy: -272.421 Base-Backbone interact. energy: -1.920 local terms energy: -287.968325 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -957.227464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.227464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.627464 (E_RNA) where: Base-Base interactions energy: -592.854 where: short stacking energy: -246.487 Base-Backbone interact. energy: 0.744 local terms energy: -271.517623 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -901.206369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.206369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.606369 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -218.017 Base-Backbone interact. energy: -0.180 local terms energy: -252.506650 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -893.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.278361 (E_RNA) where: Base-Base interactions energy: -537.336 where: short stacking energy: -232.911 Base-Backbone interact. energy: -2.096 local terms energy: -261.846307 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -67.272 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -805.016810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.016810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.416810 (E_RNA) where: Base-Base interactions energy: -466.197 where: short stacking energy: -211.123 Base-Backbone interact. energy: -1.285 local terms energy: -243.934845 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: -93.600 (S_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: 358 Temperature: 1.150000 Total energy: -799.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.995175 (E_RNA) where: Base-Base interactions energy: -477.068 where: short stacking energy: -189.284 Base-Backbone interact. energy: 2.365 local terms energy: -233.292116 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -91.800 (S_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: -719.829821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.829821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.829822 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -184.965 Base-Backbone interact. energy: -2.114 local terms energy: -209.060928 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -715.103942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.103942 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -176.277 Base-Backbone interact. energy: -1.085 local terms energy: -193.976087 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -580.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336848 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -137.422 Base-Backbone interact. energy: -1.778 local terms energy: -183.082052 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: -91.800 (S_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: 358 Temperature: 1.350000 Total energy: -558.697001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897001 (E_RNA) where: Base-Base interactions energy: -290.913 where: short stacking energy: -130.529 Base-Backbone interact. energy: -1.170 local terms energy: -174.813578 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1004.436205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.436205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.636205 (E_RNA) where: Base-Base interactions energy: -622.932 where: short stacking energy: -261.414 Base-Backbone interact. energy: -0.804 local terms energy: -288.899652 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -82.420 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -965.342665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.342665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.742665 (E_RNA) where: Base-Base interactions energy: -594.689 where: short stacking energy: -255.363 Base-Backbone interact. energy: -1.472 local terms energy: -275.581713 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -885.494654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.494654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.894654 (E_RNA) where: Base-Base interactions energy: -538.970 where: short stacking energy: -234.255 Base-Backbone interact. energy: -2.313 local terms energy: -250.611803 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -903.399334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.399334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.399334 (E_RNA) where: Base-Base interactions energy: -549.586 where: short stacking energy: -232.252 Base-Backbone interact. energy: -0.555 local terms energy: -263.258814 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -824.238875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.238875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.438875 (E_RNA) where: Base-Base interactions energy: -484.586 where: short stacking energy: -228.398 Base-Backbone interact. energy: -0.372 local terms energy: -247.481507 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -771.309013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.309013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.709013 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -204.764 Base-Backbone interact. energy: -0.737 local terms energy: -234.799794 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -93.600 (S_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: -720.446315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.446315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.646315 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -172.733 Base-Backbone interact. energy: -1.132 local terms energy: -224.435441 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. 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: -681.706873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.706873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106873 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.509 local terms energy: -207.867795 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -549.481287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.481287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.281287 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -133.756 Base-Backbone interact. energy: 3.886 local terms energy: -188.068847 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: -88.200 (S_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: 359 Temperature: 1.350000 Total energy: -579.898518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298518 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -129.959 Base-Backbone interact. energy: 0.961 local terms energy: -170.823089 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1000.506653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.506653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.906653 (E_RNA) where: Base-Base interactions energy: -616.424 where: short stacking energy: -260.158 Base-Backbone interact. energy: -1.433 local terms energy: -289.050029 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -956.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.000498 (E_RNA) where: Base-Base interactions energy: -580.301 where: short stacking energy: -245.050 Base-Backbone interact. energy: -0.899 local terms energy: -283.800481 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -908.202940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.602941 (E_RNA) where: Base-Base interactions energy: -547.859 where: short stacking energy: -224.085 Base-Backbone interact. energy: -2.686 local terms energy: -264.058537 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -906.168934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.168934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.568934 (E_RNA) where: Base-Base interactions energy: -547.963 where: short stacking energy: -230.580 Base-Backbone interact. energy: -1.299 local terms energy: -263.306958 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -93.600 (S_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: 360 Temperature: 1.100000 Total energy: -799.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.484759 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -207.321 Base-Backbone interact. energy: -0.801 local terms energy: -223.965061 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -775.960312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.960312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.360312 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.422 local terms energy: -218.310923 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -699.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207395 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -171.767 Base-Backbone interact. energy: -1.169 local terms energy: -212.300351 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: -93.600 (S_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: -690.157460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.157460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357460 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -147.842 Base-Backbone interact. energy: 1.370 local terms energy: -217.754000 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: -91.800 (S_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: 360 Temperature: 1.300000 Total energy: -574.721363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921363 (E_RNA) where: Base-Base interactions energy: -298.022 where: short stacking energy: -130.934 Base-Backbone interact. energy: -1.562 local terms energy: -183.337117 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -527.120817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.720817 (E_RNA) where: Base-Base interactions energy: -280.886 where: short stacking energy: -120.967 Base-Backbone interact. energy: 2.015 local terms energy: -161.849353 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -997.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.169757 (E_RNA) where: Base-Base interactions energy: -625.165 where: short stacking energy: -261.304 Base-Backbone interact. energy: -2.567 local terms energy: -276.438347 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -963.093847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.093847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.293847 (E_RNA) where: Base-Base interactions energy: -594.601 where: short stacking energy: -266.281 Base-Backbone interact. energy: -1.452 local terms energy: -275.240793 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -909.484341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.484341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.484341 (E_RNA) where: Base-Base interactions energy: -547.958 where: short stacking energy: -239.621 Base-Backbone interact. energy: -2.090 local terms energy: -269.436147 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -912.266221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.266221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.666221 (E_RNA) where: Base-Base interactions energy: -577.349 where: short stacking energy: -216.027 Base-Backbone interact. energy: -1.321 local terms energy: -239.995415 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: -93.600 (S_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: 361 Temperature: 1.100000 Total energy: -818.534659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.534659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.534659 (E_RNA) where: Base-Base interactions energy: -484.833 where: short stacking energy: -219.234 Base-Backbone interact. energy: -0.067 local terms energy: -243.634496 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -699.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241076 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -175.247 Base-Backbone interact. energy: -1.786 local terms energy: -224.500985 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -747.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.341288 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.629 local terms energy: -224.816393 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -91.800 (S_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: -676.851177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251177 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -155.163 Base-Backbone interact. energy: -1.557 local terms energy: -213.260347 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: -93.600 (S_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: 361 Temperature: 1.300000 Total energy: -582.263912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463912 (E_RNA) where: Base-Base interactions energy: -288.783 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.924 local terms energy: -200.756968 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -553.968092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.768092 (E_RNA) where: Base-Base interactions energy: -280.233 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.109 local terms energy: -185.425324 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -1009.154056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.154056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.554056 (E_RNA) where: Base-Base interactions energy: -635.985 where: short stacking energy: -256.897 Base-Backbone interact. energy: 4.125 local terms energy: -283.694261 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -968.981577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.981577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.381577 (E_RNA) where: Base-Base interactions energy: -600.885 where: short stacking energy: -252.725 Base-Backbone interact. energy: 1.466 local terms energy: -275.962934 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -929.510606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.510606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.910606 (E_RNA) where: Base-Base interactions energy: -564.246 where: short stacking energy: -228.823 Base-Backbone interact. energy: -0.740 local terms energy: -270.924730 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -884.249960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.249960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.249960 (E_RNA) where: Base-Base interactions energy: -535.351 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.542 local terms energy: -258.356213 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -78.083 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -815.397630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.397630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.797630 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.379 local terms energy: -234.808181 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -721.419500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.419500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219500 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -181.379 Base-Backbone interact. energy: -0.917 local terms energy: -227.883127 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -754.062973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.062973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.262973 (E_RNA) where: Base-Base interactions energy: -448.613 where: short stacking energy: -182.451 Base-Backbone interact. energy: -1.665 local terms energy: -211.984228 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: -91.800 (S_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: 362 Temperature: 1.250000 Total energy: -701.936991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.936991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336991 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -176.100 Base-Backbone interact. energy: -1.288 local terms energy: -204.236330 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -575.875881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875881 (E_RNA) where: Base-Base interactions energy: -300.967 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.151 local terms energy: -184.757345 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: -90.000 (S_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: 362 Temperature: 1.350000 Total energy: -546.333694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.933694 (E_RNA) where: Base-Base interactions energy: -278.618 where: short stacking energy: -122.288 Base-Backbone interact. energy: -1.736 local terms energy: -179.580002 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -1004.277942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.277942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.677942 (E_RNA) where: Base-Base interactions energy: -620.088 where: short stacking energy: -249.587 Base-Backbone interact. energy: -1.109 local terms energy: -289.481295 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -81.286 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -971.309906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.309906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.709906 (E_RNA) where: Base-Base interactions energy: -598.661 where: short stacking energy: -275.393 Base-Backbone interact. energy: 0.178 local terms energy: -279.226623 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -951.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.559645 (E_RNA) where: Base-Base interactions energy: -592.961 where: short stacking energy: -228.303 Base-Backbone interact. energy: -1.465 local terms energy: -267.133618 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -846.960033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.960033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.360033 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -193.372 Base-Backbone interact. energy: -2.603 local terms energy: -252.044471 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: -93.600 (S_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: 363 Temperature: 1.100000 Total energy: -804.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.392503 (E_RNA) where: Base-Base interactions energy: -464.007 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.246 local terms energy: -248.139596 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -722.748698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.748698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.748698 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.700 local terms energy: -216.418096 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -736.873775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.873775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.073775 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.956 local terms energy: -218.642095 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: -91.800 (S_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: 363 Temperature: 1.250000 Total energy: -654.371984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.371984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171984 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -144.764 Base-Backbone interact. energy: -2.343 local terms energy: -195.503615 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -575.731935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331935 (E_RNA) where: Base-Base interactions energy: -282.507 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.050 local terms energy: -206.774405 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: -86.400 (S_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: 363 Temperature: 1.350000 Total energy: -557.105148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.105148 (E_RNA) where: Base-Base interactions energy: -298.402 where: short stacking energy: -146.949 Base-Backbone interact. energy: 0.017 local terms energy: -168.719921 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1002.385072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.385072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.785072 (E_RNA) where: Base-Base interactions energy: -635.296 where: short stacking energy: -268.113 Base-Backbone interact. energy: -1.621 local terms energy: -271.868194 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -972.917356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.117356 (E_RNA) where: Base-Base interactions energy: -597.895 where: short stacking energy: -270.781 Base-Backbone interact. energy: -1.471 local terms energy: -281.751406 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -79.801 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -946.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.550812 (E_RNA) where: Base-Base interactions energy: -587.729 where: short stacking energy: -227.776 Base-Backbone interact. energy: 1.264 local terms energy: -268.085611 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: -91.800 (S_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: 364 Temperature: 1.050000 Total energy: -897.462206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.462206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.662206 (E_RNA) where: Base-Base interactions energy: -557.021 where: short stacking energy: -225.804 Base-Backbone interact. energy: 0.773 local terms energy: -249.414146 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -91.800 (S_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: 364 Temperature: 1.100000 Total energy: -827.497884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.497884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.897884 (E_RNA) where: Base-Base interactions energy: -481.931 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.971 local terms energy: -249.996032 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -745.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.479847 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.512 local terms energy: -226.837910 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -748.955223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.955223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.155223 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -183.619 Base-Backbone interact. energy: -0.519 local terms energy: -221.930676 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -91.800 (S_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: 364 Temperature: 1.250000 Total energy: -642.879751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.879751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079751 (E_RNA) where: Base-Base interactions energy: -345.428 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.386 local terms energy: -205.266001 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -557.798490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.798490 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.325 local terms energy: -168.220015 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: -90.000 (S_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: 364 Temperature: 1.350000 Total energy: -573.366680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766680 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -123.039 Base-Backbone interact. energy: 0.246 local terms energy: -185.844398 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1012.567148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.567148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.967148 (E_RNA) where: Base-Base interactions energy: -631.349 where: short stacking energy: -261.133 Base-Backbone interact. energy: -0.437 local terms energy: -287.181255 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -986.868873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.868873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.268873 (E_RNA) where: Base-Base interactions energy: -607.724 where: short stacking energy: -271.089 Base-Backbone interact. energy: -2.265 local terms energy: -283.279401 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -921.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.411469 (E_RNA) where: Base-Base interactions energy: -569.486 where: short stacking energy: -241.289 Base-Backbone interact. energy: -2.276 local terms energy: -255.649706 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -882.740227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.740227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.740227 (E_RNA) where: Base-Base interactions energy: -526.172 where: short stacking energy: -216.943 Base-Backbone interact. energy: -2.458 local terms energy: -264.110351 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -828.343996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.343996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.143996 (E_RNA) where: Base-Base interactions energy: -492.807 where: short stacking energy: -215.858 Base-Backbone interact. energy: -1.250 local terms energy: -246.087328 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -770.065697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.065697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065697 (E_RNA) where: Base-Base interactions energy: -449.994 where: short stacking energy: -211.373 Base-Backbone interact. energy: 2.674 local terms energy: -232.745310 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -715.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549432 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -177.796 Base-Backbone interact. energy: -0.212 local terms energy: -232.081416 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -91.800 (S_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: 365 Temperature: 1.250000 Total energy: -635.739820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.739820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739820 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.193 local terms energy: -206.446843 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -567.201674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601674 (E_RNA) where: Base-Base interactions energy: -288.382 where: short stacking energy: -126.958 Base-Backbone interact. energy: 2.714 local terms energy: -187.933908 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: -93.600 (S_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: 365 Temperature: 1.350000 Total energy: -556.646754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.646754 (E_RNA) where: Base-Base interactions energy: -290.458 where: short stacking energy: -137.443 Base-Backbone interact. energy: -2.206 local terms energy: -173.982762 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1005.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.285490 (E_RNA) where: Base-Base interactions energy: -627.188 where: short stacking energy: -262.740 Base-Backbone interact. energy: -1.542 local terms energy: -283.555419 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -962.775673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.775673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.975673 (E_RNA) where: Base-Base interactions energy: -582.687 where: short stacking energy: -269.513 Base-Backbone interact. energy: -0.102 local terms energy: -288.186493 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -888.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.841074 (E_RNA) where: Base-Base interactions energy: -553.900 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.142 local terms energy: -240.799850 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -914.616551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.816551 (E_RNA) where: Base-Base interactions energy: -570.156 where: short stacking energy: -237.989 Base-Backbone interact. energy: -1.021 local terms energy: -251.639492 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -781.206463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.206463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.606463 (E_RNA) where: Base-Base interactions energy: -460.851 where: short stacking energy: -201.590 Base-Backbone interact. energy: -1.138 local terms energy: -225.617109 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -93.600 (S_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: 366 Temperature: 1.150000 Total energy: -792.949332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.949332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.149332 (E_RNA) where: Base-Base interactions energy: -454.737 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.174 local terms energy: -246.238786 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -67.527 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -746.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.140908 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -196.132 Base-Backbone interact. energy: 0.395 local terms energy: -227.943231 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: -91.800 (S_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: 366 Temperature: 1.250000 Total energy: -656.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545191 (E_RNA) where: Base-Base interactions energy: -361.253 where: short stacking energy: -151.252 Base-Backbone interact. energy: 4.137 local terms energy: -207.429605 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -550.423403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.823403 (E_RNA) where: Base-Base interactions energy: -284.083 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.967 local terms energy: -171.773308 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: -93.600 (S_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: 366 Temperature: 1.350000 Total energy: -543.411935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.211935 (E_RNA) where: Base-Base interactions energy: -301.684 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.517 local terms energy: -154.044675 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -1006.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.022550 (E_RNA) where: Base-Base interactions energy: -624.602 where: short stacking energy: -258.185 Base-Backbone interact. energy: -0.538 local terms energy: -287.883104 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -962.927187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.927187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.127187 (E_RNA) where: Base-Base interactions energy: -591.139 where: short stacking energy: -244.448 Base-Backbone interact. energy: 1.631 local terms energy: -281.619075 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -898.750903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.750903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.150903 (E_RNA) where: Base-Base interactions energy: -536.892 where: short stacking energy: -219.552 Base-Backbone interact. energy: -3.530 local terms energy: -264.728955 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -913.295991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.695991 (E_RNA) where: Base-Base interactions energy: -556.234 where: short stacking energy: -231.721 Base-Backbone interact. energy: 3.378 local terms energy: -266.839574 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -786.678903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.678903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.678903 (E_RNA) where: Base-Base interactions energy: -461.668 where: short stacking energy: -191.361 Base-Backbone interact. energy: -1.796 local terms energy: -233.214454 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: -90.000 (S_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: 367 Temperature: 1.150000 Total energy: -784.967837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.967837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.167837 (E_RNA) where: Base-Base interactions energy: -460.306 where: short stacking energy: -216.270 Base-Backbone interact. energy: -1.858 local terms energy: -231.004479 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -733.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.552246 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -181.310 Base-Backbone interact. energy: -2.595 local terms energy: -220.091725 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: -91.800 (S_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: 367 Temperature: 1.250000 Total energy: -604.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739080 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.757 local terms energy: -211.312173 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: -93.600 (S_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: 367 Temperature: 1.300000 Total energy: -629.256451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.256451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456451 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -151.691 Base-Backbone interact. energy: -1.330 local terms energy: -199.129560 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: -91.800 (S_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: 367 Temperature: 1.350000 Total energy: -581.657222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057222 (E_RNA) where: Base-Base interactions energy: -300.110 where: short stacking energy: -119.633 Base-Backbone interact. energy: 1.301 local terms energy: -189.248032 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: -93.600 (S_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: 368 Temperature: 0.900000 Total energy: -994.800727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.800727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.000727 (E_RNA) where: Base-Base interactions energy: -606.386 where: short stacking energy: -247.496 Base-Backbone interact. energy: 0.080 local terms energy: -296.694066 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -977.378163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.378163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.778163 (E_RNA) where: Base-Base interactions energy: -617.743 where: short stacking energy: -249.374 Base-Backbone interact. energy: -0.684 local terms energy: -265.351197 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -933.974100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.174100 (E_RNA) where: Base-Base interactions energy: -582.537 where: short stacking energy: -245.889 Base-Backbone interact. energy: -0.147 local terms energy: -259.489553 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -91.800 (S_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: 368 Temperature: 1.050000 Total energy: -874.231242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.231242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.031242 (E_RNA) where: Base-Base interactions energy: -526.804 where: short stacking energy: -226.839 Base-Backbone interact. energy: -1.383 local terms energy: -257.843594 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: -88.200 (S_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: 368 Temperature: 1.100000 Total energy: -838.573484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.573484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.573484 (E_RNA) where: Base-Base interactions energy: -493.450 where: short stacking energy: -209.792 Base-Backbone interact. energy: -1.452 local terms energy: -253.671291 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -759.082473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.082473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.482473 (E_RNA) where: Base-Base interactions energy: -459.807 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.425 local terms energy: -205.250501 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -709.677190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.677190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.677190 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.559 local terms energy: -229.134977 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -90.000 (S_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: 368 Temperature: 1.250000 Total energy: -591.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684981 (E_RNA) where: Base-Base interactions energy: -309.625 where: short stacking energy: -154.874 Base-Backbone interact. energy: -1.794 local terms energy: -190.265342 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -90.000 (S_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: 368 Temperature: 1.300000 Total energy: -581.502279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702279 (E_RNA) where: Base-Base interactions energy: -292.293 where: short stacking energy: -134.631 Base-Backbone interact. energy: 0.657 local terms energy: -198.066559 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -91.800 (S_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: 368 Temperature: 1.350000 Total energy: -545.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.444691 (E_RNA) where: Base-Base interactions energy: -268.873 where: short stacking energy: -107.667 Base-Backbone interact. energy: -1.344 local terms energy: -190.227567 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: -84.600 (S_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: 369 Temperature: 0.900000 Total energy: -1002.516770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.516770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.916770 (E_RNA) where: Base-Base interactions energy: -630.134 where: short stacking energy: -280.668 Base-Backbone interact. energy: -1.118 local terms energy: -277.664710 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -954.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.697322 (E_RNA) where: Base-Base interactions energy: -580.716 where: short stacking energy: -246.820 Base-Backbone interact. energy: -0.648 local terms energy: -279.333481 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -933.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.338066 (E_RNA) where: Base-Base interactions energy: -581.348 where: short stacking energy: -242.631 Base-Backbone interact. energy: 2.011 local terms energy: -262.000389 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -91.800 (S_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: 369 Temperature: 1.050000 Total energy: -897.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.966675 (E_RNA) where: Base-Base interactions energy: -538.507 where: short stacking energy: -227.449 Base-Backbone interact. energy: -0.265 local terms energy: -265.194616 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: -93.600 (S_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: 369 Temperature: 1.100000 Total energy: -817.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.174646 (E_RNA) where: Base-Base interactions energy: -477.230 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.990 local terms energy: -248.953781 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -721.058559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.058559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.058559 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -188.250 Base-Backbone interact. energy: 0.450 local terms energy: -227.235015 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -725.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.976362 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -185.800 Base-Backbone interact. energy: 0.451 local terms energy: -204.770013 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: -90.000 (S_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: 369 Temperature: 1.250000 Total energy: -609.458598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858598 (E_RNA) where: Base-Base interactions energy: -323.180 where: short stacking energy: -140.265 Base-Backbone interact. energy: 0.404 local terms energy: -193.082771 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: -93.600 (S_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: 369 Temperature: 1.300000 Total energy: -565.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.701921 (E_RNA) where: Base-Base interactions energy: -283.147 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.713 local terms energy: -189.841962 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: -91.800 (S_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: 369 Temperature: 1.350000 Total energy: -541.347342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.147342 (E_RNA) where: Base-Base interactions energy: -276.159 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.456 local terms energy: -176.531731 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -996.745436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.745436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.145436 (E_RNA) where: Base-Base interactions energy: -610.816 where: short stacking energy: -250.320 Base-Backbone interact. energy: 0.103 local terms energy: -292.432478 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -975.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.531726 (E_RNA) where: Base-Base interactions energy: -607.549 where: short stacking energy: -262.521 Base-Backbone interact. energy: -1.428 local terms energy: -274.555171 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -929.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.914159 (E_RNA) where: Base-Base interactions energy: -553.504 where: short stacking energy: -226.185 Base-Backbone interact. energy: -0.411 local terms energy: -281.999085 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -65.752 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -901.911876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.911876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.311876 (E_RNA) where: Base-Base interactions energy: -545.277 where: short stacking energy: -226.434 Base-Backbone interact. energy: 0.013 local terms energy: -263.047718 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -93.600 (S_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: 370 Temperature: 1.100000 Total energy: -784.573726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.573726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.773726 (E_RNA) where: Base-Base interactions energy: -458.201 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.071 local terms energy: -234.502502 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -705.776183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976183 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -159.032 Base-Backbone interact. energy: -1.428 local terms energy: -236.453995 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -750.097571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.097571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.497571 (E_RNA) where: Base-Base interactions energy: -456.196 where: short stacking energy: -185.744 Base-Backbone interact. energy: -0.662 local terms energy: -199.639855 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -93.600 (S_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: 370 Temperature: 1.250000 Total energy: -602.744860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944860 (E_RNA) where: Base-Base interactions energy: -304.485 where: short stacking energy: -153.137 Base-Backbone interact. energy: 0.971 local terms energy: -207.431507 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: -91.800 (S_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: 370 Temperature: 1.300000 Total energy: -577.034683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.434683 (E_RNA) where: Base-Base interactions energy: -304.643 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.733 local terms energy: -178.058485 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: -93.600 (S_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: 370 Temperature: 1.350000 Total energy: -559.055234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.255234 (E_RNA) where: Base-Base interactions energy: -289.673 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.985 local terms energy: -176.597687 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -996.777051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.777051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.977051 (E_RNA) where: Base-Base interactions energy: -629.014 where: short stacking energy: -267.831 Base-Backbone interact. energy: -1.768 local terms energy: -274.194763 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -972.595547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.595547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.995547 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -258.931 Base-Backbone interact. energy: -1.095 local terms energy: -294.185604 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -932.232115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.232115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.432115 (E_RNA) where: Base-Base interactions energy: -569.370 where: short stacking energy: -227.998 Base-Backbone interact. energy: -1.446 local terms energy: -269.616346 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -910.609875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.609875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.809875 (E_RNA) where: Base-Base interactions energy: -560.833 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.866 local terms energy: -257.110621 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: -91.800 (S_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: -817.995444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.995444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.395444 (E_RNA) where: Base-Base interactions energy: -493.141 where: short stacking energy: -185.415 Base-Backbone interact. energy: 3.402 local terms energy: -234.655900 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -787.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.369262 (E_RNA) where: Base-Base interactions energy: -460.516 where: short stacking energy: -182.953 Base-Backbone interact. energy: -1.121 local terms energy: -232.731966 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -707.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.764074 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -191.098 Base-Backbone interact. energy: -1.673 local terms energy: -202.341138 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: -93.600 (S_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: 371 Temperature: 1.250000 Total energy: -588.184000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184000 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -135.913 Base-Backbone interact. energy: -2.470 local terms energy: -189.355351 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: -90.000 (S_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: 371 Temperature: 1.300000 Total energy: -578.519052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719052 (E_RNA) where: Base-Base interactions energy: -301.962 where: short stacking energy: -122.766 Base-Backbone interact. energy: -3.391 local terms energy: -181.366238 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: -91.800 (S_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: 371 Temperature: 1.350000 Total energy: -559.642155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.042155 (E_RNA) where: Base-Base interactions energy: -287.920 where: short stacking energy: -139.632 Base-Backbone interact. energy: -2.259 local terms energy: -175.863291 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -990.416183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.416183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.816183 (E_RNA) where: Base-Base interactions energy: -611.825 where: short stacking energy: -261.375 Base-Backbone interact. energy: -1.540 local terms energy: -283.451217 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -967.152984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.152984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.552984 (E_RNA) where: Base-Base interactions energy: -604.493 where: short stacking energy: -248.388 Base-Backbone interact. energy: -1.252 local terms energy: -267.808180 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -935.216994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.216994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.616994 (E_RNA) where: Base-Base interactions energy: -568.509 where: short stacking energy: -224.911 Base-Backbone interact. energy: -2.647 local terms energy: -270.461168 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -899.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.237182 (E_RNA) where: Base-Base interactions energy: -564.645 where: short stacking energy: -219.738 Base-Backbone interact. energy: -0.036 local terms energy: -241.555904 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -93.600 (S_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: -822.765476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.765476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.965476 (E_RNA) where: Base-Base interactions energy: -476.095 where: short stacking energy: -185.814 Base-Backbone interact. energy: 1.655 local terms energy: -256.524864 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -791.774372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.774372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.174372 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -176.516 Base-Backbone interact. energy: -1.496 local terms energy: -243.301293 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -706.271257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.271257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671257 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -165.334 Base-Backbone interact. energy: 4.196 local terms energy: -198.692853 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: -93.600 (S_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: 372 Temperature: 1.250000 Total energy: -576.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786604 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -144.518 Base-Backbone interact. energy: 0.797 local terms energy: -179.843285 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -586.415793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015793 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -154.726 Base-Backbone interact. energy: -1.250 local terms energy: -204.144816 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: -86.400 (S_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: 372 Temperature: 1.350000 Total energy: -553.484811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.284811 (E_RNA) where: Base-Base interactions energy: -295.494 where: short stacking energy: -131.773 Base-Backbone interact. energy: -2.368 local terms energy: -167.422910 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -983.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.824337 (E_RNA) where: Base-Base interactions energy: -610.821 where: short stacking energy: -256.778 Base-Backbone interact. energy: -1.314 local terms energy: -277.688720 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -969.933319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.933319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.133319 (E_RNA) where: Base-Base interactions energy: -579.489 where: short stacking energy: -260.673 Base-Backbone interact. energy: -2.779 local terms energy: -295.865698 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -935.088173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.088173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.088173 (E_RNA) where: Base-Base interactions energy: -593.816 where: short stacking energy: -241.415 Base-Backbone interact. energy: -0.982 local terms energy: -250.290690 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: -90.000 (S_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: 373 Temperature: 1.050000 Total energy: -932.240230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.240230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.640230 (E_RNA) where: Base-Base interactions energy: -588.392 where: short stacking energy: -218.796 Base-Backbone interact. energy: -1.907 local terms energy: -248.340999 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -93.600 (S_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: -819.543767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.543767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.943767 (E_RNA) where: Base-Base interactions energy: -504.488 where: short stacking energy: -206.413 Base-Backbone interact. energy: -0.800 local terms energy: -220.656055 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -736.510607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.710607 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -186.727 Base-Backbone interact. energy: 1.159 local terms energy: -231.381131 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -765.449477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.449477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.649477 (E_RNA) where: Base-Base interactions energy: -457.002 where: short stacking energy: -201.254 Base-Backbone interact. energy: 1.211 local terms energy: -217.858745 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -626.108128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.508128 (E_RNA) where: Base-Base interactions energy: -322.602 where: short stacking energy: -150.405 Base-Backbone interact. energy: -1.042 local terms energy: -208.863196 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -625.125675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.125675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925675 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -167.505 Base-Backbone interact. energy: 0.809 local terms energy: -205.560888 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: -88.200 (S_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: 373 Temperature: 1.350000 Total energy: -568.920447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320447 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.944 local terms energy: -167.343741 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: -93.600 (S_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: 374 Temperature: 0.900000 Total energy: -1012.704441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.704441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.704441 (E_RNA) where: Base-Base interactions energy: -617.354 where: short stacking energy: -247.330 Base-Backbone interact. energy: -4.034 local terms energy: -301.315812 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: -90.000 (S_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: 374 Temperature: 0.950000 Total energy: -964.835648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.835648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.035648 (E_RNA) where: Base-Base interactions energy: -592.591 where: short stacking energy: -244.193 Base-Backbone interact. energy: -2.385 local terms energy: -278.059114 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -933.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.268738 (E_RNA) where: Base-Base interactions energy: -563.226 where: short stacking energy: -229.341 Base-Backbone interact. energy: -2.491 local terms energy: -274.552051 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -931.457019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.457019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.657019 (E_RNA) where: Base-Base interactions energy: -576.132 where: short stacking energy: -231.707 Base-Backbone interact. energy: -0.719 local terms energy: -262.805798 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -810.142458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.142458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.542458 (E_RNA) where: Base-Base interactions energy: -456.501 where: short stacking energy: -203.090 Base-Backbone interact. energy: -2.920 local terms energy: -257.121852 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -731.222405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.622405 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -205.319 Base-Backbone interact. energy: -0.571 local terms energy: -220.489850 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -723.944138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.344138 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.387 local terms energy: -217.031008 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -638.255663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.255663 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -160.068 Base-Backbone interact. energy: 0.693 local terms energy: -203.640080 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -597.315629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515629 (E_RNA) where: Base-Base interactions energy: -327.434 where: short stacking energy: -139.057 Base-Backbone interact. energy: 1.049 local terms energy: -179.130598 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: -91.800 (S_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: 374 Temperature: 1.350000 Total energy: -543.667467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.867467 (E_RNA) where: Base-Base interactions energy: -303.612 where: short stacking energy: -119.880 Base-Backbone interact. energy: 0.448 local terms energy: -148.704005 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: -91.800 (S_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: 375 Temperature: 0.900000 Total energy: -1002.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.530270 (E_RNA) where: Base-Base interactions energy: -619.303 where: short stacking energy: -251.463 Base-Backbone interact. energy: -0.719 local terms energy: -290.507417 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -960.357960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.357960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.757960 (E_RNA) where: Base-Base interactions energy: -587.763 where: short stacking energy: -249.573 Base-Backbone interact. energy: -0.307 local terms energy: -278.688532 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -948.054910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.054910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.254910 (E_RNA) where: Base-Base interactions energy: -574.055 where: short stacking energy: -240.854 Base-Backbone interact. energy: -1.553 local terms energy: -280.646755 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: -91.800 (S_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: 375 Temperature: 1.050000 Total energy: -888.758231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.758231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.158231 (E_RNA) where: Base-Base interactions energy: -539.072 where: short stacking energy: -210.513 Base-Backbone interact. energy: -1.280 local terms energy: -254.806260 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -813.732271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.932271 (E_RNA) where: Base-Base interactions energy: -495.974 where: short stacking energy: -212.010 Base-Backbone interact. energy: 8.027 local terms energy: -233.985451 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -745.372564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.372564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.772564 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -188.290 Base-Backbone interact. energy: -0.477 local terms energy: -237.626072 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -730.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.322623 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -169.159 Base-Backbone interact. energy: -1.259 local terms energy: -237.356955 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: -88.200 (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: 375 Temperature: 1.250000 Total energy: -604.641792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641792 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -129.913 Base-Backbone interact. energy: 0.968 local terms energy: -208.989104 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -577.064819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.264819 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -137.634 Base-Backbone interact. energy: 1.176 local terms energy: -185.739545 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: -91.800 (S_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: 375 Temperature: 1.350000 Total energy: -551.241422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641422 (E_RNA) where: Base-Base interactions energy: -268.627 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.432 local terms energy: -188.582710 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: -93.600 (S_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: 376 Temperature: 0.900000 Total energy: -997.685903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.685903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.085903 (E_RNA) where: Base-Base interactions energy: -613.151 where: short stacking energy: -250.597 Base-Backbone interact. energy: 0.666 local terms energy: -291.601267 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -986.847671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.847671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.247671 (E_RNA) where: Base-Base interactions energy: -601.675 where: short stacking energy: -254.083 Base-Backbone interact. energy: -1.188 local terms energy: -290.383999 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -943.403727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.403727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.803727 (E_RNA) where: Base-Base interactions energy: -573.169 where: short stacking energy: -226.567 Base-Backbone interact. energy: -0.576 local terms energy: -276.059177 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -874.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.504001 (E_RNA) where: Base-Base interactions energy: -533.113 where: short stacking energy: -213.646 Base-Backbone interact. energy: 6.019 local terms energy: -253.409498 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -830.663823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.663823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.063823 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -189.682 Base-Backbone interact. energy: -1.120 local terms energy: -247.302879 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -747.045182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.045182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045182 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -186.049 Base-Backbone interact. energy: 0.548 local terms energy: -239.076002 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -733.778174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.578174 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -165.328 Base-Backbone interact. energy: -1.524 local terms energy: -210.251616 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: -88.200 (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: 376 Temperature: 1.250000 Total energy: -594.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305198 (E_RNA) where: Base-Base interactions energy: -295.727 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.959 local terms energy: -205.619408 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: -91.800 (S_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: 376 Temperature: 1.300000 Total energy: -584.840817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.840817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840817 (E_RNA) where: Base-Base interactions energy: -300.806 where: short stacking energy: -138.610 Base-Backbone interact. energy: 0.489 local terms energy: -194.523377 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -558.834325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.834325 (E_RNA) where: Base-Base interactions energy: -287.654 where: short stacking energy: -106.394 Base-Backbone interact. energy: -1.864 local terms energy: -179.315522 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: -90.000 (S_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: 377 Temperature: 0.900000 Total energy: -1017.442758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.642758 (E_RNA) where: Base-Base interactions energy: -643.051 where: short stacking energy: -256.465 Base-Backbone interact. energy: -0.199 local terms energy: -282.392847 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -981.881969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.881969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.081969 (E_RNA) where: Base-Base interactions energy: -603.888 where: short stacking energy: -262.864 Base-Backbone interact. energy: -0.195 local terms energy: -285.999040 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -937.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.804698 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -229.569 Base-Backbone interact. energy: -0.973 local terms energy: -274.915211 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: -91.800 (S_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: 377 Temperature: 1.050000 Total energy: -878.793469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.793469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.193469 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -219.985 Base-Backbone interact. energy: 8.377 local terms energy: -262.376024 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -847.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.487165 (E_RNA) where: Base-Base interactions energy: -505.950 where: short stacking energy: -217.568 Base-Backbone interact. energy: -0.906 local terms energy: -248.631460 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -755.351806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.351806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.751806 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -187.670 Base-Backbone interact. energy: 0.313 local terms energy: -238.968876 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -743.964717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.964717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.164717 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -200.114 Base-Backbone interact. energy: 1.327 local terms energy: -202.524788 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -614.437702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.437702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837702 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -171.712 Base-Backbone interact. energy: -1.490 local terms energy: -193.704635 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: -93.600 (S_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: 377 Temperature: 1.300000 Total energy: -550.238654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.638654 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.740 local terms energy: -169.817315 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -596.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.432040 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.675 local terms energy: -190.678407 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1006.595519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.595519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.995519 (E_RNA) where: Base-Base interactions energy: -613.880 where: short stacking energy: -249.937 Base-Backbone interact. energy: -0.736 local terms energy: -298.379578 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -83.519 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -974.898730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.898730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.298730 (E_RNA) where: Base-Base interactions energy: -617.971 where: short stacking energy: -256.668 Base-Backbone interact. energy: -1.601 local terms energy: -261.726017 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -936.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.512515 (E_RNA) where: Base-Base interactions energy: -572.493 where: short stacking energy: -231.587 Base-Backbone interact. energy: -2.849 local terms energy: -269.171229 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: -91.800 (S_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: 378 Temperature: 1.050000 Total energy: -888.910809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.910809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.510809 (E_RNA) where: Base-Base interactions energy: -542.639 where: short stacking energy: -211.518 Base-Backbone interact. energy: -0.506 local terms energy: -259.366042 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -813.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.893244 (E_RNA) where: Base-Base interactions energy: -478.069 where: short stacking energy: -201.024 Base-Backbone interact. energy: -0.048 local terms energy: -241.776231 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -727.281487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.281487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481487 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -176.488 Base-Backbone interact. energy: -1.304 local terms energy: -218.589864 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -732.632513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.832513 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -185.561 Base-Backbone interact. energy: -1.081 local terms energy: -221.566752 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -562.927640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.927640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327640 (E_RNA) where: Base-Base interactions energy: -289.700 where: short stacking energy: -134.841 Base-Backbone interact. energy: 0.523 local terms energy: -180.150019 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -560.822145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022145 (E_RNA) where: Base-Base interactions energy: -280.817 where: short stacking energy: -132.454 Base-Backbone interact. energy: -1.361 local terms energy: -186.844906 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: -91.800 (S_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: 378 Temperature: 1.350000 Total energy: -570.430541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.230541 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -139.840 Base-Backbone interact. energy: 2.252 local terms energy: -186.821571 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -1002.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.498719 (E_RNA) where: Base-Base interactions energy: -625.150 where: short stacking energy: -264.094 Base-Backbone interact. energy: -1.382 local terms energy: -281.966172 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -80.797 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -963.740348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.740348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.140348 (E_RNA) where: Base-Base interactions energy: -603.889 where: short stacking energy: -249.006 Base-Backbone interact. energy: -1.174 local terms energy: -265.077928 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -941.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.766464 (E_RNA) where: Base-Base interactions energy: -577.799 where: short stacking energy: -229.686 Base-Backbone interact. energy: -0.724 local terms energy: -269.242666 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -868.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.963886 (E_RNA) where: Base-Base interactions energy: -517.218 where: short stacking energy: -204.010 Base-Backbone interact. energy: 1.509 local terms energy: -263.254415 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -846.814273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.014273 (E_RNA) where: Base-Base interactions energy: -502.334 where: short stacking energy: -213.592 Base-Backbone interact. energy: 0.572 local terms energy: -253.252379 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -745.544919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.544919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.944919 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -189.288 Base-Backbone interact. energy: -0.737 local terms energy: -213.216574 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -726.407382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.407382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.807382 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -165.361 Base-Backbone interact. energy: -2.358 local terms energy: -217.149809 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -93.600 (S_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: 379 Temperature: 1.250000 Total energy: -587.614143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.014143 (E_RNA) where: Base-Base interactions energy: -311.615 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.543 local terms energy: -181.856657 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: -93.600 (S_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: 379 Temperature: 1.300000 Total energy: -584.040529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040529 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -141.884 Base-Backbone interact. energy: 0.967 local terms energy: -186.227394 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: -90.000 (S_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: 379 Temperature: 1.350000 Total energy: -560.167648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.367648 (E_RNA) where: Base-Base interactions energy: -280.085 where: short stacking energy: -116.747 Base-Backbone interact. energy: -2.024 local terms energy: -186.259167 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: -91.800 (S_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: 380 Temperature: 0.900000 Total energy: -987.968762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.968762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.168762 (E_RNA) where: Base-Base interactions energy: -617.275 where: short stacking energy: -251.379 Base-Backbone interact. energy: 0.034 local terms energy: -278.928092 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -954.035882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.035882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.035882 (E_RNA) where: Base-Base interactions energy: -591.235 where: short stacking energy: -240.265 Base-Backbone interact. energy: -1.457 local terms energy: -271.344183 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -927.294907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.294907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.694907 (E_RNA) where: Base-Base interactions energy: -574.304 where: short stacking energy: -232.970 Base-Backbone interact. energy: -1.645 local terms energy: -257.746060 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -910.094562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.094562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294562 (E_RNA) where: Base-Base interactions energy: -544.873 where: short stacking energy: -229.969 Base-Backbone interact. energy: 1.505 local terms energy: -274.925792 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -91.800 (S_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: 380 Temperature: 1.100000 Total energy: -851.811980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.811980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.211980 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -195.153 Base-Backbone interact. energy: -1.446 local terms energy: -251.454109 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -756.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.810539 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -184.761 Base-Backbone interact. energy: -0.087 local terms energy: -227.101893 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -720.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.175151 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -175.146 Base-Backbone interact. energy: 0.538 local terms energy: -212.003411 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: -91.800 (S_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: 380 Temperature: 1.250000 Total energy: -612.870798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.870798 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -140.293 Base-Backbone interact. energy: 0.123 local terms energy: -199.983479 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: -90.000 (S_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: 380 Temperature: 1.300000 Total energy: -614.789742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189742 (E_RNA) where: Base-Base interactions energy: -325.534 where: short stacking energy: -135.801 Base-Backbone interact. energy: 2.901 local terms energy: -198.556558 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: -93.600 (S_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: 380 Temperature: 1.350000 Total energy: -564.135059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.135059 (E_RNA) where: Base-Base interactions energy: -305.450 where: short stacking energy: -133.396 Base-Backbone interact. energy: 0.934 local terms energy: -169.618887 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: -90.000 (S_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: 381 Temperature: 0.900000 Total energy: -987.456827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.456827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.856827 (E_RNA) where: Base-Base interactions energy: -610.163 where: short stacking energy: -247.053 Base-Backbone interact. energy: -0.943 local terms energy: -282.751109 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -70.621 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -971.689063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.689063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.689063 (E_RNA) where: Base-Base interactions energy: -618.232 where: short stacking energy: -275.666 Base-Backbone interact. energy: -1.293 local terms energy: -262.163560 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -940.024116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.024116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.424116 (E_RNA) where: Base-Base interactions energy: -579.950 where: short stacking energy: -239.843 Base-Backbone interact. energy: -0.747 local terms energy: -265.727040 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -876.258639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.258639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.658639 (E_RNA) where: Base-Base interactions energy: -541.296 where: short stacking energy: -229.649 Base-Backbone interact. energy: -0.385 local terms energy: -240.978108 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -93.600 (S_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: 381 Temperature: 1.100000 Total energy: -897.402832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.402832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.402832 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -227.243 Base-Backbone interact. energy: -1.481 local terms energy: -256.757438 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -764.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.341798 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -190.934 Base-Backbone interact. energy: -1.403 local terms energy: -222.534325 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -716.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.601719 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -170.110 Base-Backbone interact. energy: 0.711 local terms energy: -220.287000 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -597.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925162 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.241 local terms energy: -205.569963 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -571.878090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.878090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.878090 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -135.639 Base-Backbone interact. energy: 0.811 local terms energy: -180.098438 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: -90.000 (S_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: 381 Temperature: 1.350000 Total energy: -596.284500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484500 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -154.081 Base-Backbone interact. energy: 0.089 local terms energy: -183.983225 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -982.204495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.204495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404495 (E_RNA) where: Base-Base interactions energy: -607.411 where: short stacking energy: -253.707 Base-Backbone interact. energy: -0.966 local terms energy: -282.026873 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -79.129 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -972.821175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.821175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.021175 (E_RNA) where: Base-Base interactions energy: -605.569 where: short stacking energy: -248.219 Base-Backbone interact. energy: -0.735 local terms energy: -274.717351 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -936.620968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.620968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.820968 (E_RNA) where: Base-Base interactions energy: -573.300 where: short stacking energy: -251.737 Base-Backbone interact. energy: -1.995 local terms energy: -269.525546 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -848.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.541282 (E_RNA) where: Base-Base interactions energy: -509.262 where: short stacking energy: -188.606 Base-Backbone interact. energy: -1.590 local terms energy: -243.689057 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: -93.600 (S_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: 382 Temperature: 1.100000 Total energy: -896.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.978293 (E_RNA) where: Base-Base interactions energy: -538.444 where: short stacking energy: -236.277 Base-Backbone interact. energy: -1.688 local terms energy: -262.846324 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -786.777061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.777061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.777061 (E_RNA) where: Base-Base interactions energy: -466.734 where: short stacking energy: -202.700 Base-Backbone interact. energy: -1.216 local terms energy: -228.827123 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -707.315016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.315016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.715016 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -180.845 Base-Backbone interact. energy: 1.316 local terms energy: -211.191698 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: -93.600 (S_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: 382 Temperature: 1.250000 Total energy: -590.090403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290403 (E_RNA) where: Base-Base interactions energy: -309.174 where: short stacking energy: -144.229 Base-Backbone interact. energy: 1.027 local terms energy: -190.143693 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -583.115488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315488 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -155.573 Base-Backbone interact. energy: 2.608 local terms energy: -186.260202 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: -91.800 (S_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: 382 Temperature: 1.350000 Total energy: -567.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.648661 (E_RNA) where: Base-Base interactions energy: -295.382 where: short stacking energy: -138.179 Base-Backbone interact. energy: -1.095 local terms energy: -184.171741 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -1000.132698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.132698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.532698 (E_RNA) where: Base-Base interactions energy: -610.779 where: short stacking energy: -273.958 Base-Backbone interact. energy: -1.683 local terms energy: -294.070497 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -959.838942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.838942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.238942 (E_RNA) where: Base-Base interactions energy: -609.070 where: short stacking energy: -257.134 Base-Backbone interact. energy: -1.033 local terms energy: -256.136417 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -932.239708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.239708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.439708 (E_RNA) where: Base-Base interactions energy: -575.432 where: short stacking energy: -230.240 Base-Backbone interact. energy: -1.701 local terms energy: -263.305893 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: -91.800 (S_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: 383 Temperature: 1.050000 Total energy: -915.298995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.298995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.698995 (E_RNA) where: Base-Base interactions energy: -574.076 where: short stacking energy: -228.688 Base-Backbone interact. energy: -0.555 local terms energy: -247.067207 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -855.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.861748 (E_RNA) where: Base-Base interactions energy: -517.360 where: short stacking energy: -206.843 Base-Backbone interact. energy: -2.834 local terms energy: -241.667028 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -759.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.565023 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -190.284 Base-Backbone interact. energy: -1.189 local terms energy: -223.289515 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -716.300657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.300657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.500657 (E_RNA) where: Base-Base interactions energy: -400.828 where: short stacking energy: -187.038 Base-Backbone interact. energy: -1.075 local terms energy: -222.597664 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: -91.800 (S_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: 383 Temperature: 1.250000 Total energy: -595.575762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775762 (E_RNA) where: Base-Base interactions energy: -309.930 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.090 local terms energy: -193.935164 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: -91.800 (S_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: 383 Temperature: 1.300000 Total energy: -595.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336722 (E_RNA) where: Base-Base interactions energy: -301.037 where: short stacking energy: -129.849 Base-Backbone interact. energy: -1.495 local terms energy: -199.804243 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: -93.600 (S_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: 383 Temperature: 1.350000 Total energy: -554.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.343122 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -114.294 Base-Backbone interact. energy: -1.242 local terms energy: -194.206649 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1002.036564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.036564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.436564 (E_RNA) where: Base-Base interactions energy: -607.948 where: short stacking energy: -263.187 Base-Backbone interact. energy: -1.231 local terms energy: -299.257698 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -977.188808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.188808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.188808 (E_RNA) where: Base-Base interactions energy: -619.335 where: short stacking energy: -254.360 Base-Backbone interact. energy: -2.232 local terms energy: -265.621655 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -950.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.325505 (E_RNA) where: Base-Base interactions energy: -572.262 where: short stacking energy: -223.408 Base-Backbone interact. energy: -2.803 local terms energy: -282.260878 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -887.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.187397 (E_RNA) where: Base-Base interactions energy: -536.695 where: short stacking energy: -216.127 Base-Backbone interact. energy: -0.532 local terms energy: -258.960340 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: -91.800 (S_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: -848.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.762387 (E_RNA) where: Base-Base interactions energy: -513.966 where: short stacking energy: -211.789 Base-Backbone interact. energy: 1.487 local terms energy: -242.283167 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -772.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.723128 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -189.328 Base-Backbone interact. energy: -2.276 local terms energy: -229.176855 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -724.812874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.812874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.012874 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -172.542 Base-Backbone interact. energy: -3.077 local terms energy: -225.308337 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -91.800 (S_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: 384 Temperature: 1.250000 Total energy: -602.538962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938962 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -138.267 Base-Backbone interact. energy: -2.242 local terms energy: -196.733376 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: -93.600 (S_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: 384 Temperature: 1.300000 Total energy: -580.845125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045125 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.535 local terms energy: -204.746263 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: -91.800 (S_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: 384 Temperature: 1.350000 Total energy: -555.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.867609 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.453 local terms energy: -179.963509 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -995.108161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.108161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.108161 (E_RNA) where: Base-Base interactions energy: -619.711 where: short stacking energy: -249.098 Base-Backbone interact. energy: 1.332 local terms energy: -286.728556 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -76.262 Dist. restrs. and SS energy: -90.000 (S_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: 385 Temperature: 0.950000 Total energy: -969.142006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.142006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.542006 (E_RNA) where: Base-Base interactions energy: -596.208 where: short stacking energy: -251.452 Base-Backbone interact. energy: -1.578 local terms energy: -277.756090 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -937.013176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.013176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.413176 (E_RNA) where: Base-Base interactions energy: -564.207 where: short stacking energy: -252.868 Base-Backbone interact. energy: -2.005 local terms energy: -277.201307 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -75.516 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -889.972089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.972089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.372089 (E_RNA) where: Base-Base interactions energy: -532.717 where: short stacking energy: -228.749 Base-Backbone interact. energy: -2.131 local terms energy: -261.524158 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: -93.600 (S_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: -834.075080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.075080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.475080 (E_RNA) where: Base-Base interactions energy: -491.143 where: short stacking energy: -216.160 Base-Backbone interact. energy: -0.977 local terms energy: -248.354876 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -762.718286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.718286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.718286 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -172.489 Base-Backbone interact. energy: -1.106 local terms energy: -233.013015 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -764.408294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.408294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.408294 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -202.398 Base-Backbone interact. energy: 0.029 local terms energy: -223.758386 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: -90.000 (S_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: 385 Temperature: 1.250000 Total energy: -578.159153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359153 (E_RNA) where: Base-Base interactions energy: -297.481 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.892 local terms energy: -187.986896 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: -91.800 (S_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: 385 Temperature: 1.300000 Total energy: -556.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461024 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -132.986 Base-Backbone interact. energy: -1.075 local terms energy: -180.914835 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: -84.600 (S_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: 385 Temperature: 1.350000 Total energy: -557.424576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224576 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -126.603 Base-Backbone interact. energy: 4.528 local terms energy: -182.304643 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1000.866210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.866210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.666210 (E_RNA) where: Base-Base interactions energy: -623.507 where: short stacking energy: -265.734 Base-Backbone interact. energy: -2.485 local terms energy: -286.673513 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -990.006706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.006706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.006706 (E_RNA) where: Base-Base interactions energy: -621.120 where: short stacking energy: -251.237 Base-Backbone interact. energy: -0.751 local terms energy: -278.136616 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -916.472607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.472607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.872607 (E_RNA) where: Base-Base interactions energy: -550.240 where: short stacking energy: -241.126 Base-Backbone interact. energy: 1.989 local terms energy: -274.622185 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -880.632966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.632966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832966 (E_RNA) where: Base-Base interactions energy: -553.473 where: short stacking energy: -225.509 Base-Backbone interact. energy: -1.301 local terms energy: -234.059673 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: -91.800 (S_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: -881.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.074246 (E_RNA) where: Base-Base interactions energy: -536.704 where: short stacking energy: -223.607 Base-Backbone interact. energy: -0.113 local terms energy: -256.257382 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -757.347413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.347413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.747413 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -177.077 Base-Backbone interact. energy: 0.944 local terms energy: -224.592285 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -694.969685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.969685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369685 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -151.023 Base-Backbone interact. energy: 0.900 local terms energy: -226.003847 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: -93.600 (S_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: 386 Temperature: 1.250000 Total energy: -590.240285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640286 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -143.456 Base-Backbone interact. energy: 0.953 local terms energy: -191.730926 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: -93.600 (S_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: 386 Temperature: 1.300000 Total energy: -593.297818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.297818 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -127.517 Base-Backbone interact. energy: -1.210 local terms energy: -206.433101 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: -90.000 (S_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: 386 Temperature: 1.350000 Total energy: -545.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.885886 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -121.469 Base-Backbone interact. energy: 5.812 local terms energy: -194.657057 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1004.589878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.989878 (E_RNA) where: Base-Base interactions energy: -621.809 where: short stacking energy: -268.008 Base-Backbone interact. energy: -1.671 local terms energy: -287.509875 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -961.829957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.829957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.229957 (E_RNA) where: Base-Base interactions energy: -597.520 where: short stacking energy: -228.893 Base-Backbone interact. energy: -1.331 local terms energy: -269.378996 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -936.305605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.305605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.505605 (E_RNA) where: Base-Base interactions energy: -552.889 where: short stacking energy: -235.530 Base-Backbone interact. energy: -0.403 local terms energy: -291.214375 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -82.098 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -900.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.992931 (E_RNA) where: Base-Base interactions energy: -540.165 where: short stacking energy: -217.023 Base-Backbone interact. energy: 1.402 local terms energy: -270.229698 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: -91.800 (S_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: 387 Temperature: 1.100000 Total energy: -864.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.875353 (E_RNA) where: Base-Base interactions energy: -530.815 where: short stacking energy: -224.541 Base-Backbone interact. energy: -0.464 local terms energy: -239.596542 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -762.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613615 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -181.466 Base-Backbone interact. energy: -0.503 local terms energy: -222.428239 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -707.170254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.170254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170254 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -192.518 Base-Backbone interact. energy: -0.638 local terms energy: -212.192147 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -90.000 (S_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: 387 Temperature: 1.250000 Total energy: -608.490600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690600 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -146.022 Base-Backbone interact. energy: -1.575 local terms energy: -181.256941 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -577.828722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.028722 (E_RNA) where: Base-Base interactions energy: -295.298 where: short stacking energy: -127.791 Base-Backbone interact. energy: -1.006 local terms energy: -189.725544 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: -91.800 (S_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: 387 Temperature: 1.350000 Total energy: -557.020012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.020012 (E_RNA) where: Base-Base interactions energy: -288.892 where: short stacking energy: -121.816 Base-Backbone interact. energy: -2.204 local terms energy: -175.923800 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -987.241574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.641574 (E_RNA) where: Base-Base interactions energy: -611.538 where: short stacking energy: -255.791 Base-Backbone interact. energy: 1.361 local terms energy: -283.464926 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -954.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.448885 (E_RNA) where: Base-Base interactions energy: -568.777 where: short stacking energy: -237.235 Base-Backbone interact. energy: -1.273 local terms energy: -292.399197 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -942.922279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.922279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.322279 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -259.212 Base-Backbone interact. energy: 0.124 local terms energy: -282.774140 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -917.182871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.182871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.382871 (E_RNA) where: Base-Base interactions energy: -558.928 where: short stacking energy: -221.613 Base-Backbone interact. energy: -0.923 local terms energy: -265.532580 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: -91.800 (S_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: 388 Temperature: 1.100000 Total energy: -864.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.947750 (E_RNA) where: Base-Base interactions energy: -522.966 where: short stacking energy: -212.955 Base-Backbone interact. energy: 1.645 local terms energy: -249.626862 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -754.538865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.538865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.938865 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -185.074 Base-Backbone interact. energy: -2.125 local terms energy: -230.813074 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -714.933106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.933106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.133106 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.137 local terms energy: -219.972933 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: -91.800 (S_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: 388 Temperature: 1.250000 Total energy: -607.422129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822129 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -131.865 Base-Backbone interact. energy: -1.544 local terms energy: -193.834007 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -567.166609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.166609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.966609 (E_RNA) where: Base-Base interactions energy: -302.281 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.041 local terms energy: -176.644892 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: -88.200 (S_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: 388 Temperature: 1.350000 Total energy: -549.850600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.250600 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.795 local terms energy: -185.028306 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -970.486419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.486419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.886419 (E_RNA) where: Base-Base interactions energy: -592.142 where: short stacking energy: -272.261 Base-Backbone interact. energy: 0.154 local terms energy: -284.897785 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -975.197330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.197330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.397330 (E_RNA) where: Base-Base interactions energy: -591.008 where: short stacking energy: -247.009 Base-Backbone interact. energy: -1.245 local terms energy: -291.144048 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -75.907 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -891.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.164861 (E_RNA) where: Base-Base interactions energy: -535.117 where: short stacking energy: -225.628 Base-Backbone interact. energy: -0.648 local terms energy: -262.399921 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -901.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.683581 (E_RNA) where: Base-Base interactions energy: -546.944 where: short stacking energy: -229.207 Base-Backbone interact. energy: 1.824 local terms energy: -262.563762 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: -93.600 (S_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: 389 Temperature: 1.100000 Total energy: -865.387485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.387485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.587485 (E_RNA) where: Base-Base interactions energy: -518.155 where: short stacking energy: -205.900 Base-Backbone interact. energy: 0.575 local terms energy: -256.007592 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -782.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.218540 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -195.252 Base-Backbone interact. energy: -0.372 local terms energy: -246.971115 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -689.439442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.439442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039442 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -164.756 Base-Backbone interact. energy: 0.262 local terms energy: -210.976082 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -605.477931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.677931 (E_RNA) where: Base-Base interactions energy: -324.453 where: short stacking energy: -151.222 Base-Backbone interact. energy: -2.225 local terms energy: -186.999867 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -569.661688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061688 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.315 local terms energy: -182.120892 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: -93.600 (S_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: 389 Temperature: 1.350000 Total energy: -583.039003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839003 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -120.442 Base-Backbone interact. energy: 0.801 local terms energy: -192.418808 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: -88.200 (S_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: 390 Temperature: 0.900000 Total energy: -985.052470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.052470 (E_RNA) where: Base-Base interactions energy: -602.114 where: short stacking energy: -267.463 Base-Backbone interact. energy: -0.645 local terms energy: -292.293154 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -90.000 (S_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: 390 Temperature: 0.950000 Total energy: -958.903041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.903041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.303041 (E_RNA) where: Base-Base interactions energy: -581.041 where: short stacking energy: -250.149 Base-Backbone interact. energy: -0.176 local terms energy: -284.086106 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -914.438316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.438316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.838316 (E_RNA) where: Base-Base interactions energy: -557.870 where: short stacking energy: -226.035 Base-Backbone interact. energy: -1.250 local terms energy: -261.718601 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -898.068348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.068348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.268348 (E_RNA) where: Base-Base interactions energy: -537.703 where: short stacking energy: -222.853 Base-Backbone interact. energy: -0.851 local terms energy: -267.714898 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -91.800 (S_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: 390 Temperature: 1.100000 Total energy: -849.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.979855 (E_RNA) where: Base-Base interactions energy: -516.711 where: short stacking energy: -207.097 Base-Backbone interact. energy: -1.653 local terms energy: -239.615897 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -784.323724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.323724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.323724 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -202.592 Base-Backbone interact. energy: -1.702 local terms energy: -231.029364 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -712.573096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.573096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973096 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -189.357 Base-Backbone interact. energy: 0.664 local terms energy: -225.959163 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: -93.600 (S_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: 390 Temperature: 1.250000 Total energy: -603.975402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175402 (E_RNA) where: Base-Base interactions energy: -325.288 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.196 local terms energy: -186.691039 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: -91.800 (S_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: 390 Temperature: 1.300000 Total energy: -646.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543825 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -143.812 Base-Backbone interact. energy: -1.880 local terms energy: -193.595658 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -551.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614458 (E_RNA) where: Base-Base interactions energy: -292.138 where: short stacking energy: -130.679 Base-Backbone interact. energy: -2.366 local terms energy: -169.110506 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: -88.200 (S_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: 391 Temperature: 0.900000 Total energy: -991.164407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.164407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.564407 (E_RNA) where: Base-Base interactions energy: -603.637 where: short stacking energy: -260.617 Base-Backbone interact. energy: -1.521 local terms energy: -292.406693 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -964.566682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.566682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.766682 (E_RNA) where: Base-Base interactions energy: -606.954 where: short stacking energy: -248.500 Base-Backbone interact. energy: -1.487 local terms energy: -264.324985 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -929.634830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.034830 (E_RNA) where: Base-Base interactions energy: -558.239 where: short stacking energy: -220.262 Base-Backbone interact. energy: -1.089 local terms energy: -276.707322 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -905.778265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.778265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.178265 (E_RNA) where: Base-Base interactions energy: -561.479 where: short stacking energy: -226.077 Base-Backbone interact. energy: -0.754 local terms energy: -249.944306 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: -93.600 (S_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: 391 Temperature: 1.100000 Total energy: -870.869182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.869182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.069182 (E_RNA) where: Base-Base interactions energy: -530.961 where: short stacking energy: -220.551 Base-Backbone interact. energy: -2.154 local terms energy: -245.954618 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -761.856496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.856496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.056496 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -195.661 Base-Backbone interact. energy: 1.512 local terms energy: -223.038952 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -726.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.606153 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -190.963 Base-Backbone interact. energy: -0.948 local terms energy: -226.865386 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: -91.800 (S_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: -674.806217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206217 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -159.614 Base-Backbone interact. energy: -1.142 local terms energy: -204.845633 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: -93.600 (S_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: 391 Temperature: 1.300000 Total energy: -600.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834064 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.707 local terms energy: -197.725943 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -551.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996317 (E_RNA) where: Base-Base interactions energy: -290.264 where: short stacking energy: -123.735 Base-Backbone interact. energy: 1.199 local terms energy: -170.932054 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: -91.800 (S_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: 392 Temperature: 0.900000 Total energy: -982.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.212660 (E_RNA) where: Base-Base interactions energy: -587.303 where: short stacking energy: -242.550 Base-Backbone interact. energy: -3.230 local terms energy: -299.679555 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -58.590 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -972.635069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.635069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.835069 (E_RNA) where: Base-Base interactions energy: -606.695 where: short stacking energy: -255.897 Base-Backbone interact. energy: -0.524 local terms energy: -273.616757 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -926.489124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.489124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.289124 (E_RNA) where: Base-Base interactions energy: -578.737 where: short stacking energy: -229.547 Base-Backbone interact. energy: 0.613 local terms energy: -260.164519 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: -88.200 (S_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: 392 Temperature: 1.050000 Total energy: -889.162549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.162549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.562549 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.680 local terms energy: -263.524340 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: -93.600 (S_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: 392 Temperature: 1.100000 Total energy: -863.318119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.318119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.718119 (E_RNA) where: Base-Base interactions energy: -536.183 where: short stacking energy: -219.126 Base-Backbone interact. energy: -2.136 local terms energy: -231.399749 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -759.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.171667 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.732 local terms energy: -239.193822 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -721.889851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.889851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.689851 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -192.692 Base-Backbone interact. energy: -0.716 local terms energy: -220.278902 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -701.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.329014 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -186.785 Base-Backbone interact. energy: -0.192 local terms energy: -228.782235 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -557.454306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.454306 (E_RNA) where: Base-Base interactions energy: -290.162 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.883 local terms energy: -176.409537 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: -90.000 (S_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: 392 Temperature: 1.350000 Total energy: -563.320723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320723 (E_RNA) where: Base-Base interactions energy: -283.280 where: short stacking energy: -137.208 Base-Backbone interact. energy: 1.197 local terms energy: -191.237586 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: -90.000 (S_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: 393 Temperature: 0.900000 Total energy: -1003.239880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.239880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.639880 (E_RNA) where: Base-Base interactions energy: -615.384 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.727 local terms energy: -293.528250 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -955.413845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.413845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.813845 (E_RNA) where: Base-Base interactions energy: -590.843 where: short stacking energy: -228.937 Base-Backbone interact. energy: -1.143 local terms energy: -269.827714 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: -93.600 (S_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: 393 Temperature: 1.000000 Total energy: -954.576964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.576964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.776964 (E_RNA) where: Base-Base interactions energy: -568.475 where: short stacking energy: -248.304 Base-Backbone interact. energy: 0.035 local terms energy: -294.337442 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -893.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.602414 (E_RNA) where: Base-Base interactions energy: -559.272 where: short stacking energy: -214.416 Base-Backbone interact. energy: -0.951 local terms energy: -239.378892 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -93.600 (S_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: 393 Temperature: 1.100000 Total energy: -844.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.681902 (E_RNA) where: Base-Base interactions energy: -518.528 where: short stacking energy: -228.059 Base-Backbone interact. energy: -1.285 local terms energy: -230.868380 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -731.377918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.377918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.577918 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -186.235 Base-Backbone interact. energy: -0.319 local terms energy: -225.611653 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -703.489914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.489914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.689914 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -170.851 Base-Backbone interact. energy: -3.461 local terms energy: -214.199144 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: -91.800 (S_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: 393 Temperature: 1.250000 Total energy: -678.740617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.740617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940617 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.632 local terms energy: -227.126051 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -583.603976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603976 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -138.954 Base-Backbone interact. energy: 0.107 local terms energy: -184.664545 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: -90.000 (S_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: 393 Temperature: 1.350000 Total energy: -550.922432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122432 (E_RNA) where: Base-Base interactions energy: -308.082 where: short stacking energy: -133.587 Base-Backbone interact. energy: -1.767 local terms energy: -158.273377 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: -82.800 (S_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: 394 Temperature: 0.900000 Total energy: -1007.434280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.434280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.834280 (E_RNA) where: Base-Base interactions energy: -616.436 where: short stacking energy: -258.088 Base-Backbone interact. energy: -0.413 local terms energy: -296.985274 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -958.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.527621 (E_RNA) where: Base-Base interactions energy: -589.563 where: short stacking energy: -234.306 Base-Backbone interact. energy: -1.679 local terms energy: -273.285055 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -93.600 (S_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: 394 Temperature: 1.000000 Total energy: -942.360620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.360620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.560620 (E_RNA) where: Base-Base interactions energy: -585.028 where: short stacking energy: -246.084 Base-Backbone interact. energy: 0.417 local terms energy: -265.949336 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -901.271895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.271895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.071895 (E_RNA) where: Base-Base interactions energy: -565.554 where: short stacking energy: -234.512 Base-Backbone interact. energy: -1.028 local terms energy: -246.489806 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: -88.200 (S_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: 394 Temperature: 1.100000 Total energy: -837.169497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.169497 (E_RNA) where: Base-Base interactions energy: -504.710 where: short stacking energy: -205.741 Base-Backbone interact. energy: -0.829 local terms energy: -241.630880 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -726.618436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.018436 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -171.050 Base-Backbone interact. energy: -2.493 local terms energy: -225.139394 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -93.600 (S_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: 394 Temperature: 1.200000 Total energy: -699.140021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.140021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940021 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.323 local terms energy: -223.862105 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -656.142065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.142065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142065 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.470 local terms energy: -197.148466 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: -90.000 (S_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: 394 Temperature: 1.300000 Total energy: -574.178264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178264 (E_RNA) where: Base-Base interactions energy: -295.724 where: short stacking energy: -137.320 Base-Backbone interact. energy: 5.483 local terms energy: -193.937142 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -538.522147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.522147 (E_RNA) where: Base-Base interactions energy: -282.586 where: short stacking energy: -129.511 Base-Backbone interact. energy: 0.422 local terms energy: -166.358276 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: -90.000 (S_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: 395 Temperature: 0.900000 Total energy: -997.060689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.060689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.460689 (E_RNA) where: Base-Base interactions energy: -618.234 where: short stacking energy: -259.726 Base-Backbone interact. energy: 0.359 local terms energy: -285.585791 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -961.742924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.742924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.942924 (E_RNA) where: Base-Base interactions energy: -577.519 where: short stacking energy: -266.016 Base-Backbone interact. energy: -2.490 local terms energy: -289.933540 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -977.634283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.634283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.834283 (E_RNA) where: Base-Base interactions energy: -614.188 where: short stacking energy: -226.158 Base-Backbone interact. energy: -1.160 local terms energy: -270.486591 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -891.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.030803 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -216.979 Base-Backbone interact. energy: -0.773 local terms energy: -249.159603 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: -91.800 (S_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: 395 Temperature: 1.100000 Total energy: -832.693169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.693169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.093169 (E_RNA) where: Base-Base interactions energy: -494.424 where: short stacking energy: -202.046 Base-Backbone interact. energy: -1.618 local terms energy: -243.050888 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -727.492771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.492771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.692771 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -194.429 Base-Backbone interact. energy: 6.916 local terms energy: -232.689834 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -728.841994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.841994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.441994 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.403 local terms energy: -219.945044 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: -86.400 (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: 395 Temperature: 1.250000 Total energy: -632.672255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.672255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872255 (E_RNA) where: Base-Base interactions energy: -339.179 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.197 local terms energy: -201.496231 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: -91.800 (S_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: 395 Temperature: 1.300000 Total energy: -553.291838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691838 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.567 local terms energy: -177.408509 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -563.814858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614858 (E_RNA) where: Base-Base interactions energy: -278.341 where: short stacking energy: -125.726 Base-Backbone interact. energy: -2.110 local terms energy: -195.164318 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: -88.200 (S_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: 396 Temperature: 0.900000 Total energy: -1005.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.731684 (E_RNA) where: Base-Base interactions energy: -624.152 where: short stacking energy: -272.551 Base-Backbone interact. energy: -1.205 local terms energy: -286.374647 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -935.121368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.121368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.321368 (E_RNA) where: Base-Base interactions energy: -575.482 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.573 local terms energy: -267.266341 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -942.947070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.947070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.147070 (E_RNA) where: Base-Base interactions energy: -582.267 where: short stacking energy: -229.331 Base-Backbone interact. energy: 0.031 local terms energy: -268.911444 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -893.945153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.945153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.145153 (E_RNA) where: Base-Base interactions energy: -542.790 where: short stacking energy: -229.975 Base-Backbone interact. energy: 0.152 local terms energy: -259.507555 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: -91.800 (S_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: 396 Temperature: 1.100000 Total energy: -791.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.971736 (E_RNA) where: Base-Base interactions energy: -469.300 where: short stacking energy: -195.651 Base-Backbone interact. energy: 0.423 local terms energy: -229.095299 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -708.076366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.076366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476366 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -177.958 Base-Backbone interact. energy: 2.289 local terms energy: -224.472643 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -677.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766493 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -160.800 Base-Backbone interact. energy: 0.991 local terms energy: -187.155292 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -619.182944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.182944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782944 (E_RNA) where: Base-Base interactions energy: -314.564 where: short stacking energy: -140.587 Base-Backbone interact. energy: 0.793 local terms energy: -219.011847 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -593.398518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.598518 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -138.926 Base-Backbone interact. energy: 0.546 local terms energy: -175.179661 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: -91.800 (S_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: 396 Temperature: 1.350000 Total energy: -538.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.636527 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -120.953 Base-Backbone interact. energy: -1.303 local terms energy: -189.246384 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: -84.600 (S_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: 397 Temperature: 0.900000 Total energy: -973.101782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.101782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.501782 (E_RNA) where: Base-Base interactions energy: -589.159 where: short stacking energy: -265.899 Base-Backbone interact. energy: -1.252 local terms energy: -289.090733 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -82.293 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -946.645568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.645568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.845568 (E_RNA) where: Base-Base interactions energy: -593.464 where: short stacking energy: -243.792 Base-Backbone interact. energy: -1.635 local terms energy: -259.746856 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: -91.800 (S_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: 397 Temperature: 1.000000 Total energy: -934.325761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.325761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.125761 (E_RNA) where: Base-Base interactions energy: -567.009 where: short stacking energy: -246.576 Base-Backbone interact. energy: -0.311 local terms energy: -278.805873 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -920.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.789293 (E_RNA) where: Base-Base interactions energy: -577.842 where: short stacking energy: -232.827 Base-Backbone interact. energy: -2.536 local terms energy: -248.411662 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -91.800 (S_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: 397 Temperature: 1.100000 Total energy: -795.260571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.260571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.460571 (E_RNA) where: Base-Base interactions energy: -474.013 where: short stacking energy: -212.034 Base-Backbone interact. energy: -1.163 local terms energy: -228.285354 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -723.115530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.115530 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -169.202 Base-Backbone interact. energy: -1.685 local terms energy: -226.127247 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -644.080509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.080509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480509 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -149.554 Base-Backbone interact. energy: -2.454 local terms energy: -197.309283 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: -93.600 (S_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: 397 Temperature: 1.250000 Total energy: -586.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.402961 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -141.543 Base-Backbone interact. energy: 4.743 local terms energy: -179.416762 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -578.192306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592306 (E_RNA) where: Base-Base interactions energy: -310.678 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.129 local terms energy: -173.786018 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: -93.600 (S_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: 397 Temperature: 1.350000 Total energy: -562.093910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.493910 (E_RNA) where: Base-Base interactions energy: -293.094 where: short stacking energy: -117.118 Base-Backbone interact. energy: 0.843 local terms energy: -176.242613 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -977.851268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.851268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.051268 (E_RNA) where: Base-Base interactions energy: -605.918 where: short stacking energy: -232.667 Base-Backbone interact. energy: -1.461 local terms energy: -278.672243 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -959.019636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.019636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.819636 (E_RNA) where: Base-Base interactions energy: -578.917 where: short stacking energy: -252.744 Base-Backbone interact. energy: -0.722 local terms energy: -291.179896 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: -88.200 (S_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: 398 Temperature: 1.000000 Total energy: -946.913930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.913930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.313930 (E_RNA) where: Base-Base interactions energy: -589.053 where: short stacking energy: -241.831 Base-Backbone interact. energy: -0.724 local terms energy: -263.536883 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -922.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.238712 (E_RNA) where: Base-Base interactions energy: -566.862 where: short stacking energy: -238.013 Base-Backbone interact. energy: 1.019 local terms energy: -263.395197 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -725.871240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.871240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.071240 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -178.599 Base-Backbone interact. energy: -0.397 local terms energy: -221.749438 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: -91.800 (S_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: 398 Temperature: 1.150000 Total energy: -808.689986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.689986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.889986 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -204.975 Base-Backbone interact. energy: 6.952 local terms energy: -256.241615 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -657.675307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.675307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875307 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.593 local terms energy: -205.681770 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: -91.800 (S_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: 398 Temperature: 1.250000 Total energy: -558.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441684 (E_RNA) where: Base-Base interactions energy: -281.718 where: short stacking energy: -130.053 Base-Backbone interact. energy: 0.063 local terms energy: -193.786631 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: -82.800 (S_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: 398 Temperature: 1.300000 Total energy: -577.517003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317003 (E_RNA) where: Base-Base interactions energy: -276.763 where: short stacking energy: -123.483 Base-Backbone interact. energy: 0.100 local terms energy: -212.653865 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: -88.200 (S_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: 398 Temperature: 1.350000 Total energy: -544.428600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.228600 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.081 local terms energy: -160.984329 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -972.414339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.414339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.614339 (E_RNA) where: Base-Base interactions energy: -613.768 where: short stacking energy: -243.967 Base-Backbone interact. energy: -3.341 local terms energy: -263.505452 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -952.376180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.376180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.776180 (E_RNA) where: Base-Base interactions energy: -569.038 where: short stacking energy: -234.638 Base-Backbone interact. energy: -2.502 local terms energy: -287.236119 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -93.600 (S_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: 399 Temperature: 1.000000 Total energy: -922.232815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.232815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.432815 (E_RNA) where: Base-Base interactions energy: -562.605 where: short stacking energy: -229.926 Base-Backbone interact. energy: 2.682 local terms energy: -270.510131 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -911.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.191008 (E_RNA) where: Base-Base interactions energy: -549.237 where: short stacking energy: -234.852 Base-Backbone interact. energy: -1.997 local terms energy: -266.957495 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -747.473412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.473412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.673412 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.508 local terms energy: -233.469835 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -91.800 (S_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: 399 Temperature: 1.150000 Total energy: -766.056216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.056216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.456216 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.081 local terms energy: -232.078102 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -669.796542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.796542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996542 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -147.174 Base-Backbone interact. energy: -1.092 local terms energy: -205.249738 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: -91.800 (S_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: 399 Temperature: 1.250000 Total energy: -606.744649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144649 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -139.015 Base-Backbone interact. energy: 1.694 local terms energy: -184.858920 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -545.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.680811 (E_RNA) where: Base-Base interactions energy: -271.390 where: short stacking energy: -115.698 Base-Backbone interact. energy: 0.527 local terms energy: -182.817722 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: -91.800 (S_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: 399 Temperature: 1.350000 Total energy: -538.616326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.016326 (E_RNA) where: Base-Base interactions energy: -275.087 where: short stacking energy: -108.356 Base-Backbone interact. energy: 1.985 local terms energy: -180.914325 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: -84.600 (S_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: 400 Temperature: 0.900000 Total energy: -976.256191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.256191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.456191 (E_RNA) where: Base-Base interactions energy: -596.514 where: short stacking energy: -243.874 Base-Backbone interact. energy: -1.267 local terms energy: -286.675479 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: -91.800 (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: 400 Temperature: 0.950000 Total energy: -955.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.168394 (E_RNA) where: Base-Base interactions energy: -602.176 where: short stacking energy: -245.677 Base-Backbone interact. energy: -3.304 local terms energy: -256.688690 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -931.551268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.551268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.551268 (E_RNA) where: Base-Base interactions energy: -577.747 where: short stacking energy: -240.028 Base-Backbone interact. energy: -1.418 local terms energy: -262.386163 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -907.025540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.025540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.225540 (E_RNA) where: Base-Base interactions energy: -548.694 where: short stacking energy: -224.241 Base-Backbone interact. energy: -0.340 local terms energy: -266.191452 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -91.800 (S_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: 400 Temperature: 1.100000 Total energy: -789.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.186881 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -204.665 Base-Backbone interact. energy: 0.250 local terms energy: -250.368727 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -702.957413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.957413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957413 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -177.522 Base-Backbone interact. energy: -1.840 local terms energy: -231.481701 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -658.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093393 (E_RNA) where: Base-Base interactions energy: -344.289 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.252 local terms energy: -222.552223 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: -91.800 (S_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: 400 Temperature: 1.250000 Total energy: -586.483475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883475 (E_RNA) where: Base-Base interactions energy: -302.367 where: short stacking energy: -137.449 Base-Backbone interact. energy: -1.153 local terms energy: -189.363296 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -583.036787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036787 (E_RNA) where: Base-Base interactions energy: -296.532 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.847 local terms energy: -195.657019 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: -90.000 (S_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: 400 Temperature: 1.350000 Total energy: -557.026414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426414 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.594 local terms energy: -180.341094 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: -93.600 (S_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: 401 Temperature: 0.900000 Total energy: -995.139093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.139093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.139093 (E_RNA) where: Base-Base interactions energy: -628.416 where: short stacking energy: -263.004 Base-Backbone interact. energy: 1.774 local terms energy: -278.497114 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -970.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.813072 (E_RNA) where: Base-Base interactions energy: -606.269 where: short stacking energy: -249.316 Base-Backbone interact. energy: 0.065 local terms energy: -275.608808 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -926.722136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.722136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.922136 (E_RNA) where: Base-Base interactions energy: -572.105 where: short stacking energy: -245.046 Base-Backbone interact. energy: -1.260 local terms energy: -261.556743 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -926.314332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.314332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.114332 (E_RNA) where: Base-Base interactions energy: -566.873 where: short stacking energy: -231.574 Base-Backbone interact. energy: -2.741 local terms energy: -268.500049 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: -88.200 (S_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: 401 Temperature: 1.100000 Total energy: -776.378371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.378371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778371 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -188.333 Base-Backbone interact. energy: -0.372 local terms energy: -249.589191 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -744.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.699835 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -185.375 Base-Backbone interact. energy: -1.417 local terms energy: -230.777777 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -667.889850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.889850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889850 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -162.416 Base-Backbone interact. energy: 0.246 local terms energy: -215.792427 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: -90.000 (S_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: 401 Temperature: 1.250000 Total energy: -588.548500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.748500 (E_RNA) where: Base-Base interactions energy: -305.674 where: short stacking energy: -143.585 Base-Backbone interact. energy: -2.018 local terms energy: -189.056140 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: -91.800 (S_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: 401 Temperature: 1.300000 Total energy: -586.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.734927 (E_RNA) where: Base-Base interactions energy: -331.062 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.049 local terms energy: -161.624102 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: -93.600 (S_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: 401 Temperature: 1.350000 Total energy: -563.833338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.833338 (E_RNA) where: Base-Base interactions energy: -285.731 where: short stacking energy: -104.162 Base-Backbone interact. energy: -1.464 local terms energy: -186.637968 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: -90.000 (S_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: 402 Temperature: 0.900000 Total energy: -978.081315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.081315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.481315 (E_RNA) where: Base-Base interactions energy: -592.483 where: short stacking energy: -266.383 Base-Backbone interact. energy: -0.127 local terms energy: -291.871540 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -960.219029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.219029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.219029 (E_RNA) where: Base-Base interactions energy: -593.014 where: short stacking energy: -240.247 Base-Backbone interact. energy: -3.375 local terms energy: -273.829404 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: -90.000 (S_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: 402 Temperature: 1.000000 Total energy: -960.884150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.884150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.284150 (E_RNA) where: Base-Base interactions energy: -590.459 where: short stacking energy: -229.409 Base-Backbone interact. energy: -2.932 local terms energy: -273.892351 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -916.235112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.235112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.635112 (E_RNA) where: Base-Base interactions energy: -577.380 where: short stacking energy: -244.274 Base-Backbone interact. energy: 0.840 local terms energy: -246.095442 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: -93.600 (S_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: 402 Temperature: 1.100000 Total energy: -793.449163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.449163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.849163 (E_RNA) where: Base-Base interactions energy: -458.925 where: short stacking energy: -214.736 Base-Backbone interact. energy: -0.284 local terms energy: -240.639943 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -730.084030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.084030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.284030 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -177.302 Base-Backbone interact. energy: 0.521 local terms energy: -216.557715 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -670.097589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.097589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497589 (E_RNA) where: Base-Base interactions energy: -364.785 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.891 local terms energy: -210.821023 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: -93.600 (S_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: 402 Temperature: 1.250000 Total energy: -612.819052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219052 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -145.117 Base-Backbone interact. energy: -1.975 local terms energy: -183.356144 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: -93.600 (S_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: 402 Temperature: 1.300000 Total energy: -588.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141287 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.338 local terms energy: -193.972834 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -569.051758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.251758 (E_RNA) where: Base-Base interactions energy: -290.901 where: short stacking energy: -112.298 Base-Backbone interact. energy: -1.208 local terms energy: -185.142226 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: -91.800 (S_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: 403 Temperature: 0.900000 Total energy: -983.920483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.920483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.320483 (E_RNA) where: Base-Base interactions energy: -607.730 where: short stacking energy: -271.682 Base-Backbone interact. energy: 0.176 local terms energy: -282.766440 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -72.047 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -980.413690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.413690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.813690 (E_RNA) where: Base-Base interactions energy: -620.579 where: short stacking energy: -259.194 Base-Backbone interact. energy: -0.000 local terms energy: -266.234081 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: -93.600 (S_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: 403 Temperature: 1.000000 Total energy: -962.189984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.189984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.589984 (E_RNA) where: Base-Base interactions energy: -607.280 where: short stacking energy: -238.414 Base-Backbone interact. energy: -1.561 local terms energy: -259.748270 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -906.452054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.452054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.852054 (E_RNA) where: Base-Base interactions energy: -565.808 where: short stacking energy: -204.040 Base-Backbone interact. energy: -0.689 local terms energy: -246.354994 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: -93.600 (S_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: 403 Temperature: 1.100000 Total energy: -796.341088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.341088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.741088 (E_RNA) where: Base-Base interactions energy: -457.990 where: short stacking energy: -197.224 Base-Backbone interact. energy: 2.528 local terms energy: -247.278707 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -766.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.805231 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -197.806 Base-Backbone interact. energy: -2.128 local terms energy: -236.600800 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -663.587089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.587089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787089 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.312 local terms energy: -209.949117 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: -91.800 (S_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: 403 Temperature: 1.250000 Total energy: -593.623916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223916 (E_RNA) where: Base-Base interactions energy: -297.265 where: short stacking energy: -136.076 Base-Backbone interact. energy: -1.448 local terms energy: -208.510326 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -578.911245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911245 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -134.338 Base-Backbone interact. energy: -1.439 local terms energy: -187.105427 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -576.726235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526235 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -139.196 Base-Backbone interact. energy: -1.144 local terms energy: -182.550527 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -998.034898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.034898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.434898 (E_RNA) where: Base-Base interactions energy: -618.587 where: short stacking energy: -259.503 Base-Backbone interact. energy: -2.760 local terms energy: -283.087901 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -982.952219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.952219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.752219 (E_RNA) where: Base-Base interactions energy: -603.672 where: short stacking energy: -261.747 Base-Backbone interact. energy: 1.201 local terms energy: -292.281485 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: -88.200 (S_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: 404 Temperature: 1.000000 Total energy: -955.922695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.922695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.122695 (E_RNA) where: Base-Base interactions energy: -606.259 where: short stacking energy: -243.675 Base-Backbone interact. energy: 0.379 local terms energy: -258.241977 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -911.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.128626 (E_RNA) where: Base-Base interactions energy: -543.834 where: short stacking energy: -235.402 Base-Backbone interact. energy: 2.412 local terms energy: -279.706299 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: -90.000 (S_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: 404 Temperature: 1.100000 Total energy: -814.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.848508 (E_RNA) where: Base-Base interactions energy: -464.340 where: short stacking energy: -215.887 Base-Backbone interact. energy: -0.427 local terms energy: -256.082275 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -715.175319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.175319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375319 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -164.227 Base-Backbone interact. energy: 0.227 local terms energy: -220.715514 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -638.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763962 (E_RNA) where: Base-Base interactions energy: -351.397 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.294 local terms energy: -195.073643 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: -91.800 (S_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: 404 Temperature: 1.250000 Total energy: -592.937113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137113 (E_RNA) where: Base-Base interactions energy: -315.941 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.659 local terms energy: -184.537108 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -576.757872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.957872 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.504 local terms energy: -189.928796 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -539.297741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.297741 (E_RNA) where: Base-Base interactions energy: -261.682 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.388 local terms energy: -187.227215 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -994.188761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.188761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.388761 (E_RNA) where: Base-Base interactions energy: -628.682 where: short stacking energy: -264.204 Base-Backbone interact. energy: -2.170 local terms energy: -271.536025 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -975.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.298671 (E_RNA) where: Base-Base interactions energy: -600.094 where: short stacking energy: -243.188 Base-Backbone interact. energy: -1.018 local terms energy: -282.187050 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: -91.800 (S_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: 405 Temperature: 1.000000 Total energy: -948.710073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.710073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.110073 (E_RNA) where: Base-Base interactions energy: -581.020 where: short stacking energy: -252.497 Base-Backbone interact. energy: 0.620 local terms energy: -274.709684 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -907.278064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.278064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.478064 (E_RNA) where: Base-Base interactions energy: -557.481 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.318 local terms energy: -257.678916 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: -91.800 (S_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: 405 Temperature: 1.100000 Total energy: -808.011796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.011796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.411796 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.844 local terms energy: -252.800720 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -737.321615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.321615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.321615 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -184.847 Base-Backbone interact. energy: -1.267 local terms energy: -236.760474 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -596.424005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424005 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.177 local terms energy: -193.781369 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: -90.000 (S_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: 405 Temperature: 1.250000 Total energy: -630.170165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.170165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570165 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -124.864 Base-Backbone interact. energy: -2.283 local terms energy: -202.742888 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: -93.600 (S_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: 405 Temperature: 1.300000 Total energy: -605.236602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.236602 (E_RNA) where: Base-Base interactions energy: -334.294 where: short stacking energy: -140.643 Base-Backbone interact. energy: -1.823 local terms energy: -179.119898 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -547.924847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.124847 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.284 local terms energy: -193.115148 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1021.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.707622 (E_RNA) where: Base-Base interactions energy: -626.324 where: short stacking energy: -262.183 Base-Backbone interact. energy: 1.371 local terms energy: -304.754537 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: -91.800 (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: 406 Temperature: 0.950000 Total energy: -968.060711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.060711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.260711 (E_RNA) where: Base-Base interactions energy: -601.529 where: short stacking energy: -244.488 Base-Backbone interact. energy: 0.058 local terms energy: -274.789626 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -928.653282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.653282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053282 (E_RNA) where: Base-Base interactions energy: -559.277 where: short stacking energy: -245.600 Base-Backbone interact. energy: 2.144 local terms energy: -277.920388 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -925.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.038639 (E_RNA) where: Base-Base interactions energy: -562.425 where: short stacking energy: -247.035 Base-Backbone interact. energy: -0.628 local terms energy: -268.985737 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -780.404126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.404126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.604126 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -220.658 Base-Backbone interact. energy: -0.648 local terms energy: -253.837884 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: -91.800 (S_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: 406 Temperature: 1.150000 Total energy: -806.729889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.729889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.929889 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -210.483 Base-Backbone interact. energy: 0.758 local terms energy: -255.510390 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: -91.800 (S_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: 406 Temperature: 1.200000 Total energy: -624.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917667 (E_RNA) where: Base-Base interactions energy: -337.691 where: short stacking energy: -136.561 Base-Backbone interact. energy: 0.831 local terms energy: -198.057719 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -588.532017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932017 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -131.915 Base-Backbone interact. energy: -1.841 local terms energy: -190.345916 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: -93.600 (S_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: 406 Temperature: 1.300000 Total energy: -617.356889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.156889 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.820 local terms energy: -172.750569 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -564.823147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223147 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -126.414 Base-Backbone interact. energy: 3.503 local terms energy: -173.361481 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1006.521738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.521738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.721738 (E_RNA) where: Base-Base interactions energy: -614.879 where: short stacking energy: -252.132 Base-Backbone interact. energy: -3.004 local terms energy: -296.838728 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -83.046 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -949.412530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.412530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.812530 (E_RNA) where: Base-Base interactions energy: -587.599 where: short stacking energy: -253.111 Base-Backbone interact. energy: -0.869 local terms energy: -267.344404 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -76.159 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -943.344182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.344182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.544182 (E_RNA) where: Base-Base interactions energy: -574.863 where: short stacking energy: -228.058 Base-Backbone interact. energy: -2.840 local terms energy: -273.841315 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: -91.800 (S_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: 407 Temperature: 1.050000 Total energy: -906.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.711772 (E_RNA) where: Base-Base interactions energy: -555.313 where: short stacking energy: -239.422 Base-Backbone interact. energy: -0.430 local terms energy: -256.968844 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -769.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.065101 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -189.245 Base-Backbone interact. energy: 0.160 local terms energy: -247.111363 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: -90.000 (S_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: 407 Temperature: 1.150000 Total energy: -783.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.290059 (E_RNA) where: Base-Base interactions energy: -455.486 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.844 local terms energy: -234.960358 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: -91.800 (S_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: 407 Temperature: 1.200000 Total energy: -630.226868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.226868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426868 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -157.164 Base-Backbone interact. energy: 1.440 local terms energy: -209.186901 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -587.111261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311261 (E_RNA) where: Base-Base interactions energy: -284.664 where: short stacking energy: -133.114 Base-Backbone interact. energy: -1.002 local terms energy: -209.644827 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -583.908979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.908979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108979 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -145.785 Base-Backbone interact. energy: 4.782 local terms energy: -193.134684 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -564.695942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695942 (E_RNA) where: Base-Base interactions energy: -289.773 where: short stacking energy: -127.706 Base-Backbone interact. energy: -2.069 local terms energy: -182.853851 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1013.852150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.852150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.252150 (E_RNA) where: Base-Base interactions energy: -640.151 where: short stacking energy: -255.459 Base-Backbone interact. energy: 1.301 local terms energy: -281.402905 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -941.481719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.481719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.681719 (E_RNA) where: Base-Base interactions energy: -581.127 where: short stacking energy: -247.492 Base-Backbone interact. energy: -1.731 local terms energy: -266.823459 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -967.723522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.723522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.123522 (E_RNA) where: Base-Base interactions energy: -617.066 where: short stacking energy: -263.602 Base-Backbone interact. energy: -1.414 local terms energy: -255.643194 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -920.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.744491 (E_RNA) where: Base-Base interactions energy: -561.813 where: short stacking energy: -227.861 Base-Backbone interact. energy: -0.399 local terms energy: -266.532431 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -91.800 (S_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: 408 Temperature: 1.100000 Total energy: -843.747794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.747794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.747794 (E_RNA) where: Base-Base interactions energy: -505.405 where: short stacking energy: -218.692 Base-Backbone interact. energy: 0.916 local terms energy: -249.258993 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -759.390326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.390326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.190326 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.107 local terms energy: -241.080346 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -614.001041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.001041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.201041 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -170.982 Base-Backbone interact. energy: 0.586 local terms energy: -192.272896 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: -91.800 (S_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: 408 Temperature: 1.250000 Total energy: -630.631361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831361 (E_RNA) where: Base-Base interactions energy: -350.872 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.837 local terms energy: -187.122680 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -593.562818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.962818 (E_RNA) where: Base-Base interactions energy: -302.165 where: short stacking energy: -147.640 Base-Backbone interact. energy: 0.532 local terms energy: -198.329623 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -580.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339961 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.704 local terms energy: -186.514503 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1001.086508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.086508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.286508 (E_RNA) where: Base-Base interactions energy: -629.878 where: short stacking energy: -233.863 Base-Backbone interact. energy: -0.648 local terms energy: -278.760510 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -961.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.326656 (E_RNA) where: Base-Base interactions energy: -589.948 where: short stacking energy: -244.668 Base-Backbone interact. energy: -1.092 local terms energy: -278.286683 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -910.292569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.292569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.692569 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -227.854 Base-Backbone interact. energy: 0.634 local terms energy: -251.104329 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -924.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.086088 (E_RNA) where: Base-Base interactions energy: -572.011 where: short stacking energy: -230.177 Base-Backbone interact. energy: 0.479 local terms energy: -259.554524 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -848.156515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.156515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.556515 (E_RNA) where: Base-Base interactions energy: -504.264 where: short stacking energy: -241.245 Base-Backbone interact. energy: -0.680 local terms energy: -249.612868 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -724.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.405390 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.611 local terms energy: -236.035217 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -581.359467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359467 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -135.721 Base-Backbone interact. energy: 0.420 local terms energy: -207.576147 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: -90.000 (S_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: 409 Temperature: 1.250000 Total energy: -603.408326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608326 (E_RNA) where: Base-Base interactions energy: -309.923 where: short stacking energy: -128.046 Base-Backbone interact. energy: 1.011 local terms energy: -202.696607 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -565.747358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.147358 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -136.382 Base-Backbone interact. energy: -2.521 local terms energy: -173.453361 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -539.247720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447720 (E_RNA) where: Base-Base interactions energy: -269.514 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.400 local terms energy: -177.533115 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -996.076837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.076837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.476837 (E_RNA) where: Base-Base interactions energy: -610.483 where: short stacking energy: -247.007 Base-Backbone interact. energy: -1.112 local terms energy: -290.881412 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -970.627019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.627019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.027019 (E_RNA) where: Base-Base interactions energy: -593.238 where: short stacking energy: -239.592 Base-Backbone interact. energy: -0.407 local terms energy: -283.382351 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -941.901006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.901006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.301006 (E_RNA) where: Base-Base interactions energy: -572.192 where: short stacking energy: -240.342 Base-Backbone interact. energy: 1.520 local terms energy: -277.629813 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -895.301708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.301708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.701708 (E_RNA) where: Base-Base interactions energy: -545.969 where: short stacking energy: -215.018 Base-Backbone interact. energy: -2.070 local terms energy: -253.662528 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -828.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.289159 (E_RNA) where: Base-Base interactions energy: -497.150 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.603 local terms energy: -239.536132 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -725.282065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.282065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.682065 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -193.385 Base-Backbone interact. energy: 1.057 local terms energy: -208.764644 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: -93.600 (S_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: 410 Temperature: 1.200000 Total energy: -627.346957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.346957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.746957 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -152.798 Base-Backbone interact. energy: -1.077 local terms energy: -169.810986 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -598.476757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876757 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -140.056 Base-Backbone interact. energy: -1.175 local terms energy: -204.499078 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -584.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383396 (E_RNA) where: Base-Base interactions energy: -287.890 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.361 local terms energy: -203.132760 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -543.227493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.427493 (E_RNA) where: Base-Base interactions energy: -292.728 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.432 local terms energy: -158.266704 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -997.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.423814 (E_RNA) where: Base-Base interactions energy: -603.317 where: short stacking energy: -253.596 Base-Backbone interact. energy: -2.311 local terms energy: -297.796242 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -986.223786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.423786 (E_RNA) where: Base-Base interactions energy: -608.613 where: short stacking energy: -229.770 Base-Backbone interact. energy: -1.052 local terms energy: -284.759528 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -909.473075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.473075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.473075 (E_RNA) where: Base-Base interactions energy: -558.957 where: short stacking energy: -217.676 Base-Backbone interact. energy: -2.963 local terms energy: -257.553351 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -887.422711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.422711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.422711 (E_RNA) where: Base-Base interactions energy: -554.941 where: short stacking energy: -215.629 Base-Backbone interact. energy: 1.417 local terms energy: -243.898364 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -793.084257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.284257 (E_RNA) where: Base-Base interactions energy: -451.105 where: short stacking energy: -200.490 Base-Backbone interact. energy: -1.935 local terms energy: -248.244270 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -723.757304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.757304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.957304 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.204 local terms energy: -221.054190 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: -91.800 (S_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: 411 Temperature: 1.200000 Total energy: -705.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287430 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -177.657 Base-Backbone interact. energy: 1.026 local terms energy: -230.003930 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -605.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145116 (E_RNA) where: Base-Base interactions energy: -314.219 where: short stacking energy: -138.042 Base-Backbone interact. energy: 0.642 local terms energy: -201.568003 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: -90.000 (S_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: 411 Temperature: 1.300000 Total energy: -580.958554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.358554 (E_RNA) where: Base-Base interactions energy: -310.091 where: short stacking energy: -141.309 Base-Backbone interact. energy: -1.252 local terms energy: -176.015949 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -539.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.930148 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -108.483 Base-Backbone interact. energy: 1.417 local terms energy: -180.684891 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: -93.600 (S_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: 412 Temperature: 0.900000 Total energy: -977.000812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.000812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.000812 (E_RNA) where: Base-Base interactions energy: -599.164 where: short stacking energy: -242.870 Base-Backbone interact. energy: -1.578 local terms energy: -286.258158 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: -90.000 (S_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: 412 Temperature: 0.950000 Total energy: -982.683927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.683927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.683927 (E_RNA) where: Base-Base interactions energy: -599.305 where: short stacking energy: -263.894 Base-Backbone interact. energy: -2.036 local terms energy: -291.343721 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -927.293174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.293174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.693174 (E_RNA) where: Base-Base interactions energy: -569.175 where: short stacking energy: -233.935 Base-Backbone interact. energy: -0.984 local terms energy: -263.533985 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -893.987028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.987028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.187028 (E_RNA) where: Base-Base interactions energy: -537.410 where: short stacking energy: -228.090 Base-Backbone interact. energy: -2.103 local terms energy: -262.674090 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -802.465747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.465747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.665747 (E_RNA) where: Base-Base interactions energy: -479.269 where: short stacking energy: -203.153 Base-Backbone interact. energy: 0.168 local terms energy: -231.565156 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -732.681981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.681981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.081981 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -186.451 Base-Backbone interact. energy: -1.883 local terms energy: -232.761260 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -93.600 (S_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: 412 Temperature: 1.200000 Total energy: -682.778666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978666 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -177.255 Base-Backbone interact. energy: -3.069 local terms energy: -197.892364 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -610.227522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.227522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227522 (E_RNA) where: Base-Base interactions energy: -329.915 where: short stacking energy: -162.885 Base-Backbone interact. energy: -1.447 local terms energy: -188.865059 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -562.501773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.501773 (E_RNA) where: Base-Base interactions energy: -272.326 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.539 local terms energy: -199.636778 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: -90.000 (S_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: 412 Temperature: 1.350000 Total energy: -570.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.526968 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -118.961 Base-Backbone interact. energy: 1.026 local terms energy: -155.838811 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: -90.000 (S_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: 413 Temperature: 0.900000 Total energy: -982.528867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.528867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.728867 (E_RNA) where: Base-Base interactions energy: -614.856 where: short stacking energy: -246.756 Base-Backbone interact. energy: -3.911 local terms energy: -271.962094 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -995.065894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.065894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.465894 (E_RNA) where: Base-Base interactions energy: -618.043 where: short stacking energy: -249.650 Base-Backbone interact. energy: -1.603 local terms energy: -281.820329 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -910.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.590139 (E_RNA) where: Base-Base interactions energy: -546.007 where: short stacking energy: -231.056 Base-Backbone interact. energy: -2.548 local terms energy: -272.035270 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -898.031590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.031590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.431590 (E_RNA) where: Base-Base interactions energy: -537.460 where: short stacking energy: -236.418 Base-Backbone interact. energy: -1.187 local terms energy: -265.784389 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -66.660 Dist. restrs. and SS energy: -93.600 (S_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: 413 Temperature: 1.100000 Total energy: -789.451928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.851928 (E_RNA) where: Base-Base interactions energy: -458.182 where: short stacking energy: -217.108 Base-Backbone interact. energy: 2.606 local terms energy: -240.275513 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -761.310836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.310836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.310836 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -177.187 Base-Backbone interact. energy: 0.007 local terms energy: -238.506298 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: -90.000 (S_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: 413 Temperature: 1.200000 Total energy: -642.145981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345981 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.992 local terms energy: -196.116377 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: -91.800 (S_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: 413 Temperature: 1.250000 Total energy: -618.555716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.555716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555716 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -165.109 Base-Backbone interact. energy: 0.403 local terms energy: -189.391443 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -577.214980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414980 (E_RNA) where: Base-Base interactions energy: -296.497 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.739 local terms energy: -188.178491 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: -91.800 (S_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: 413 Temperature: 1.350000 Total energy: -569.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987108 (E_RNA) where: Base-Base interactions energy: -297.066 where: short stacking energy: -123.185 Base-Backbone interact. energy: 2.655 local terms energy: -188.575376 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -1013.268431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.268431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.668431 (E_RNA) where: Base-Base interactions energy: -621.783 where: short stacking energy: -251.129 Base-Backbone interact. energy: -1.423 local terms energy: -296.462562 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -959.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.293776 (E_RNA) where: Base-Base interactions energy: -587.419 where: short stacking energy: -255.402 Base-Backbone interact. energy: -1.022 local terms energy: -280.852540 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -929.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.510591 (E_RNA) where: Base-Base interactions energy: -570.440 where: short stacking energy: -235.631 Base-Backbone interact. energy: -1.180 local terms energy: -267.890091 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -900.837410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.837410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.037410 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -216.999 Base-Backbone interact. energy: 0.214 local terms energy: -257.444763 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -771.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.961086 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -206.825 Base-Backbone interact. energy: -0.408 local terms energy: -251.744528 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: -90.000 (S_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: -774.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.199018 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -199.761 Base-Backbone interact. energy: -1.030 local terms energy: -240.346817 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -639.334763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.334763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734763 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.775 local terms energy: -227.537180 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: -93.600 (S_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: 414 Temperature: 1.250000 Total energy: -626.094110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.094110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.294110 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.844 local terms energy: -206.143695 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -578.352577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552577 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -122.577 Base-Backbone interact. energy: 2.556 local terms energy: -191.805201 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: -91.800 (S_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: 414 Temperature: 1.350000 Total energy: -604.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336908 (E_RNA) where: Base-Base interactions energy: -301.243 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.081 local terms energy: -211.013410 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -998.689377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.689377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.089377 (E_RNA) where: Base-Base interactions energy: -637.596 where: short stacking energy: -235.761 Base-Backbone interact. energy: -0.390 local terms energy: -267.103841 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -952.065317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.065317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.265317 (E_RNA) where: Base-Base interactions energy: -590.451 where: short stacking energy: -247.263 Base-Backbone interact. energy: -0.655 local terms energy: -269.159613 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: -91.800 (S_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: 415 Temperature: 1.000000 Total energy: -950.322367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.322367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.522367 (E_RNA) where: Base-Base interactions energy: -604.316 where: short stacking energy: -236.383 Base-Backbone interact. energy: -0.881 local terms energy: -253.325898 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -925.695443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.695443 (E_RNA) where: Base-Base interactions energy: -559.127 where: short stacking energy: -220.147 Base-Backbone interact. energy: -1.204 local terms energy: -275.363870 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -776.408415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.408415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.808415 (E_RNA) where: Base-Base interactions energy: -459.982 where: short stacking energy: -208.687 Base-Backbone interact. energy: -1.257 local terms energy: -221.569212 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: -93.600 (S_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: 415 Temperature: 1.150000 Total energy: -772.453279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.453279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.653279 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -190.858 Base-Backbone interact. energy: 0.540 local terms energy: -246.594755 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: -91.800 (S_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: 415 Temperature: 1.200000 Total energy: -636.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844682 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.838 local terms energy: -213.335236 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: -93.600 (S_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: 415 Temperature: 1.250000 Total energy: -614.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203012 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -137.431 Base-Backbone interact. energy: -1.004 local terms energy: -207.460658 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -588.268391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668391 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -135.934 Base-Backbone interact. energy: 1.836 local terms energy: -172.363415 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: -93.600 (S_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: 415 Temperature: 1.350000 Total energy: -585.130100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130100 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -136.204 Base-Backbone interact. energy: 0.715 local terms energy: -194.267688 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -994.855423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.855423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.255423 (E_RNA) where: Base-Base interactions energy: -631.868 where: short stacking energy: -244.130 Base-Backbone interact. energy: -1.510 local terms energy: -267.877251 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -950.851945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.851945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.251945 (E_RNA) where: Base-Base interactions energy: -573.056 where: short stacking energy: -243.485 Base-Backbone interact. energy: -1.405 local terms energy: -282.791286 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: -93.600 (S_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: 416 Temperature: 1.000000 Total energy: -951.165324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.165324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.365324 (E_RNA) where: Base-Base interactions energy: -588.457 where: short stacking energy: -254.541 Base-Backbone interact. energy: -0.747 local terms energy: -270.162035 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -913.122265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.122265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.322265 (E_RNA) where: Base-Base interactions energy: -550.551 where: short stacking energy: -233.830 Base-Backbone interact. energy: 0.238 local terms energy: -271.009306 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -812.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.749998 (E_RNA) where: Base-Base interactions energy: -474.047 where: short stacking energy: -212.277 Base-Backbone interact. energy: 0.636 local terms energy: -247.338783 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -748.208358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.208358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.408358 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.989 local terms energy: -236.268434 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -91.800 (S_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: 416 Temperature: 1.200000 Total energy: -631.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715887 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -153.460 Base-Backbone interact. energy: 2.103 local terms energy: -207.389254 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: -90.000 (S_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: 416 Temperature: 1.250000 Total energy: -591.120259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320259 (E_RNA) where: Base-Base interactions energy: -298.265 where: short stacking energy: -142.531 Base-Backbone interact. energy: 1.997 local terms energy: -203.052307 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: -91.800 (S_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: -601.814601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614601 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -132.362 Base-Backbone interact. energy: 2.005 local terms energy: -196.990022 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -553.059651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.059651 (E_RNA) where: Base-Base interactions energy: -286.321 where: short stacking energy: -129.420 Base-Backbone interact. energy: 0.427 local terms energy: -177.164850 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -996.581457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.581457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.981457 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -248.131 Base-Backbone interact. energy: -2.539 local terms energy: -286.248357 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -961.560283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.560283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.960283 (E_RNA) where: Base-Base interactions energy: -598.156 where: short stacking energy: -245.019 Base-Backbone interact. energy: 5.208 local terms energy: -275.011752 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -905.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.054653 (E_RNA) where: Base-Base interactions energy: -565.978 where: short stacking energy: -229.679 Base-Backbone interact. energy: -1.732 local terms energy: -246.345019 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -931.362605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.362605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.762605 (E_RNA) where: Base-Base interactions energy: -595.396 where: short stacking energy: -234.871 Base-Backbone interact. energy: 2.140 local terms energy: -244.506408 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: -93.600 (S_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: 417 Temperature: 1.100000 Total energy: -809.984723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.984723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.184723 (E_RNA) where: Base-Base interactions energy: -467.945 where: short stacking energy: -211.257 Base-Backbone interact. energy: -0.123 local terms energy: -250.116950 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -661.547753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.547753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747753 (E_RNA) where: Base-Base interactions energy: -336.149 where: short stacking energy: -161.634 Base-Backbone interact. energy: 1.201 local terms energy: -234.799683 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -91.800 (S_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: 417 Temperature: 1.200000 Total energy: -713.829189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.829189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.029189 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.793 local terms energy: -221.064795 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -604.702547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902547 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -141.041 Base-Backbone interact. energy: 0.678 local terms energy: -202.246746 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: -91.800 (S_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: 417 Temperature: 1.300000 Total energy: -561.078693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.078693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278693 (E_RNA) where: Base-Base interactions energy: -277.465 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.347 local terms energy: -191.466653 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -557.615925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.415925 (E_RNA) where: Base-Base interactions energy: -280.296 where: short stacking energy: -130.599 Base-Backbone interact. energy: -1.829 local terms energy: -187.291030 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -999.440855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.840855 (E_RNA) where: Base-Base interactions energy: -623.834 where: short stacking energy: -231.470 Base-Backbone interact. energy: 0.325 local terms energy: -282.331163 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -957.313316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.313316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.713316 (E_RNA) where: Base-Base interactions energy: -575.822 where: short stacking energy: -240.907 Base-Backbone interact. energy: -0.479 local terms energy: -287.412495 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -941.274708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.274708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.074708 (E_RNA) where: Base-Base interactions energy: -582.631 where: short stacking energy: -237.269 Base-Backbone interact. energy: -1.908 local terms energy: -268.534982 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -907.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.547261 (E_RNA) where: Base-Base interactions energy: -556.684 where: short stacking energy: -221.166 Base-Backbone interact. energy: -1.833 local terms energy: -257.029999 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: -91.800 (S_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: 418 Temperature: 1.100000 Total energy: -812.080037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.080037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.480037 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -219.994 Base-Backbone interact. energy: -0.446 local terms energy: -243.823765 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -636.837152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.837152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237152 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.222 local terms energy: -197.310354 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: -93.600 (S_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: 418 Temperature: 1.200000 Total energy: -691.928116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928116 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.620 local terms energy: -219.638934 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -661.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241811 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.374 local terms energy: -206.260428 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -605.351009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551009 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.794 local terms energy: -194.419806 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: -91.800 (S_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: 418 Temperature: 1.350000 Total energy: -551.154856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.154856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354856 (E_RNA) where: Base-Base interactions energy: -283.569 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.915 local terms energy: -174.870277 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -988.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.879097 (E_RNA) where: Base-Base interactions energy: -619.738 where: short stacking energy: -236.951 Base-Backbone interact. energy: -1.109 local terms energy: -274.032033 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -978.690002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.690002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.890002 (E_RNA) where: Base-Base interactions energy: -610.518 where: short stacking energy: -240.513 Base-Backbone interact. energy: -1.671 local terms energy: -274.700398 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: -91.800 (S_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: 419 Temperature: 1.000000 Total energy: -947.379795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.379795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.779795 (E_RNA) where: Base-Base interactions energy: -589.331 where: short stacking energy: -244.962 Base-Backbone interact. energy: -0.698 local terms energy: -263.751340 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -899.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.425525 (E_RNA) where: Base-Base interactions energy: -547.574 where: short stacking energy: -222.613 Base-Backbone interact. energy: -2.223 local terms energy: -257.628498 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: -91.800 (S_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: 419 Temperature: 1.100000 Total energy: -803.472245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.472245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.872245 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -219.362 Base-Backbone interact. energy: 1.299 local terms energy: -237.438656 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -740.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.373515 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -200.151 Base-Backbone interact. energy: 5.745 local terms energy: -229.739058 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -91.800 (S_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: 419 Temperature: 1.200000 Total energy: -650.815134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.815134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015134 (E_RNA) where: Base-Base interactions energy: -339.919 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.467 local terms energy: -218.629767 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -611.492616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.492616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892616 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -143.747 Base-Backbone interact. energy: 1.093 local terms energy: -188.312543 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -572.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414855 (E_RNA) where: Base-Base interactions energy: -292.841 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.348 local terms energy: -189.225934 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: -90.000 (S_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: 419 Temperature: 1.350000 Total energy: -547.573284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.573284 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.372 local terms energy: -172.843123 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -995.161798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.161798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.561798 (E_RNA) where: Base-Base interactions energy: -639.393 where: short stacking energy: -233.632 Base-Backbone interact. energy: -0.329 local terms energy: -261.840108 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -985.699056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.699056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.899056 (E_RNA) where: Base-Base interactions energy: -634.042 where: short stacking energy: -264.008 Base-Backbone interact. energy: 0.629 local terms energy: -260.485775 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: -91.800 (S_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: 420 Temperature: 1.000000 Total energy: -946.315200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.315200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.715200 (E_RNA) where: Base-Base interactions energy: -574.199 where: short stacking energy: -235.710 Base-Backbone interact. energy: -1.279 local terms energy: -277.237294 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -888.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.806380 (E_RNA) where: Base-Base interactions energy: -554.728 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.712 local terms energy: -241.365917 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: -91.800 (S_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: 420 Temperature: 1.100000 Total energy: -789.785480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.785480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.985480 (E_RNA) where: Base-Base interactions energy: -456.563 where: short stacking energy: -207.605 Base-Backbone interact. energy: -0.790 local terms energy: -240.632027 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -725.756480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.756480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.956480 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -189.076 Base-Backbone interact. energy: -0.289 local terms energy: -232.256374 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -91.800 (S_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: 420 Temperature: 1.200000 Total energy: -643.868353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.868353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468353 (E_RNA) where: Base-Base interactions energy: -347.035 where: short stacking energy: -165.757 Base-Backbone interact. energy: 0.022 local terms energy: -210.455727 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: -86.400 (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: 420 Temperature: 1.250000 Total energy: -601.799985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399985 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -133.668 Base-Backbone interact. energy: 2.077 local terms energy: -211.508345 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -593.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194292 (E_RNA) where: Base-Base interactions energy: -318.534 where: short stacking energy: -119.146 Base-Backbone interact. energy: -1.253 local terms energy: -180.407732 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: -93.600 (S_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: 420 Temperature: 1.350000 Total energy: -581.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.850415 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.867 local terms energy: -174.808542 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1027.169550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.169550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.369550 (E_RNA) where: Base-Base interactions energy: -666.141 where: short stacking energy: -238.496 Base-Backbone interact. energy: 2.558 local terms energy: -271.786790 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -977.606206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.606206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.006206 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -250.685 Base-Backbone interact. energy: 2.982 local terms energy: -290.878891 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: -93.600 (S_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: 421 Temperature: 1.000000 Total energy: -947.516511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.516511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.916511 (E_RNA) where: Base-Base interactions energy: -586.260 where: short stacking energy: -253.747 Base-Backbone interact. energy: -0.662 local terms energy: -266.994656 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -903.432505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.432505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.832505 (E_RNA) where: Base-Base interactions energy: -566.972 where: short stacking energy: -216.849 Base-Backbone interact. energy: -1.454 local terms energy: -241.405908 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: -93.600 (S_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: 421 Temperature: 1.100000 Total energy: -808.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.984036 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -222.422 Base-Backbone interact. energy: 0.285 local terms energy: -250.411982 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -731.155078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.155078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.555078 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -186.478 Base-Backbone interact. energy: -0.154 local terms energy: -233.353786 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -93.600 (S_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: 421 Temperature: 1.200000 Total energy: -627.318987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.318987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.518987 (E_RNA) where: Base-Base interactions energy: -327.212 where: short stacking energy: -147.083 Base-Backbone interact. energy: 0.500 local terms energy: -208.806972 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -570.238035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.238035 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.024 local terms energy: -204.135789 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: -81.000 (S_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: -565.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.600391 (E_RNA) where: Base-Base interactions energy: -299.931 where: short stacking energy: -124.911 Base-Backbone interact. energy: 0.312 local terms energy: -175.981022 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: -90.000 (S_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: 421 Temperature: 1.350000 Total energy: -554.858356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.658356 (E_RNA) where: Base-Base interactions energy: -286.178 where: short stacking energy: -117.190 Base-Backbone interact. energy: -1.377 local terms energy: -179.103401 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1022.613493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.613493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.813493 (E_RNA) where: Base-Base interactions energy: -643.673 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.252 local terms energy: -286.888523 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -979.658750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.658750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.058750 (E_RNA) where: Base-Base interactions energy: -623.367 where: short stacking energy: -257.587 Base-Backbone interact. energy: -1.369 local terms energy: -261.322613 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: -93.600 (S_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: 422 Temperature: 1.000000 Total energy: -965.026059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.026059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.226059 (E_RNA) where: Base-Base interactions energy: -607.797 where: short stacking energy: -234.058 Base-Backbone interact. energy: 0.712 local terms energy: -266.140994 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -913.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.394842 (E_RNA) where: Base-Base interactions energy: -558.805 where: short stacking energy: -219.924 Base-Backbone interact. energy: -1.162 local terms energy: -260.428427 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -760.070267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.070267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.470267 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -180.026 Base-Backbone interact. energy: -0.414 local terms energy: -237.415471 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: -93.600 (S_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: 422 Temperature: 1.150000 Total energy: -770.122412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.122412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.722412 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -205.406 Base-Backbone interact. energy: 2.390 local terms energy: -243.329351 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -631.098514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.098514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298514 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -166.497 Base-Backbone interact. energy: -2.408 local terms energy: -200.303844 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -82.800 (S_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: -589.407163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.807163 (E_RNA) where: Base-Base interactions energy: -306.092 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.460 local terms energy: -189.254878 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: -93.600 (S_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: -559.690119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890119 (E_RNA) where: Base-Base interactions energy: -286.681 where: short stacking energy: -130.762 Base-Backbone interact. energy: -0.269 local terms energy: -180.939966 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: -91.800 (S_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: 422 Temperature: 1.350000 Total energy: -585.300200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500200 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -149.508 Base-Backbone interact. energy: 1.794 local terms energy: -186.956371 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1021.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.284699 (E_RNA) where: Base-Base interactions energy: -656.734 where: short stacking energy: -241.035 Base-Backbone interact. energy: 1.623 local terms energy: -274.173546 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -999.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.036744 (E_RNA) where: Base-Base interactions energy: -613.382 where: short stacking energy: -241.280 Base-Backbone interact. energy: -1.600 local terms energy: -291.054212 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -81.318 Dist. restrs. and SS energy: -93.600 (S_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: 423 Temperature: 1.000000 Total energy: -931.596390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.596390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.996390 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -239.321 Base-Backbone interact. energy: -0.646 local terms energy: -263.551632 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -898.482805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.482805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.882805 (E_RNA) where: Base-Base interactions energy: -571.775 where: short stacking energy: -231.393 Base-Backbone interact. energy: -2.075 local terms energy: -231.032894 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -746.772385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.772385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.572385 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.560 local terms energy: -234.169451 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -88.200 (S_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: 423 Temperature: 1.150000 Total energy: -763.400517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.400517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.800517 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -187.102 Base-Backbone interact. energy: 1.424 local terms energy: -237.359208 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -640.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686877 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.964 local terms energy: -207.254208 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: -90.000 (S_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: -594.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.179897 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.247 local terms energy: -207.758777 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -581.959593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159593 (E_RNA) where: Base-Base interactions energy: -318.308 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.561 local terms energy: -171.291191 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: -91.800 (S_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: 423 Temperature: 1.350000 Total energy: -585.920130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120130 (E_RNA) where: Base-Base interactions energy: -306.071 where: short stacking energy: -125.459 Base-Backbone interact. energy: 2.202 local terms energy: -190.251858 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1006.912867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.912867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.312867 (E_RNA) where: Base-Base interactions energy: -629.048 where: short stacking energy: -249.689 Base-Backbone interact. energy: -0.855 local terms energy: -283.409081 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -996.225791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.225791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.625791 (E_RNA) where: Base-Base interactions energy: -635.573 where: short stacking energy: -243.958 Base-Backbone interact. energy: 2.144 local terms energy: -269.197091 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -930.071298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.071298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.471298 (E_RNA) where: Base-Base interactions energy: -575.962 where: short stacking energy: -224.817 Base-Backbone interact. energy: -1.697 local terms energy: -258.813019 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -68.129 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -914.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.122887 (E_RNA) where: Base-Base interactions energy: -564.252 where: short stacking energy: -238.882 Base-Backbone interact. energy: 1.522 local terms energy: -260.392589 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -91.800 (S_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: 424 Temperature: 1.100000 Total energy: -850.651657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.651657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.651657 (E_RNA) where: Base-Base interactions energy: -504.829 where: short stacking energy: -210.424 Base-Backbone interact. energy: -1.183 local terms energy: -254.640131 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -717.845959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245959 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.023 local terms energy: -218.997999 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -642.560789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.560789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560789 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.830 local terms energy: -177.640958 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: -90.000 (S_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: -603.669600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.069600 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -144.521 Base-Backbone interact. energy: 4.239 local terms energy: -206.204939 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: -93.600 (S_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: 424 Temperature: 1.300000 Total energy: -614.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.713859 (E_RNA) where: Base-Base interactions energy: -316.139 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.337 local terms energy: -208.237380 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: -90.000 (S_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: 424 Temperature: 1.350000 Total energy: -553.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764782 (E_RNA) where: Base-Base interactions energy: -276.116 where: short stacking energy: -117.151 Base-Backbone interact. energy: 1.438 local terms energy: -187.086354 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1006.218175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.218175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.618175 (E_RNA) where: Base-Base interactions energy: -627.207 where: short stacking energy: -256.275 Base-Backbone interact. energy: -0.001 local terms energy: -285.410143 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -973.464530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.464530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.464530 (E_RNA) where: Base-Base interactions energy: -608.249 where: short stacking energy: -233.895 Base-Backbone interact. energy: -1.517 local terms energy: -273.698263 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -933.326604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.326604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.726604 (E_RNA) where: Base-Base interactions energy: -563.388 where: short stacking energy: -233.423 Base-Backbone interact. energy: -1.943 local terms energy: -274.396062 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -933.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.591626 (E_RNA) where: Base-Base interactions energy: -579.425 where: short stacking energy: -235.744 Base-Backbone interact. energy: -0.202 local terms energy: -259.964560 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -859.088452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.088452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.288452 (E_RNA) where: Base-Base interactions energy: -514.128 where: short stacking energy: -228.975 Base-Backbone interact. energy: -1.331 local terms energy: -251.829644 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -742.821737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.821737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.621737 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -186.541 Base-Backbone interact. energy: -0.346 local terms energy: -229.973195 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -651.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909809 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -154.626 Base-Backbone interact. energy: -2.189 local terms energy: -206.358241 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: -88.200 (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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -650.890193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.890193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690193 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.648 local terms energy: -212.608714 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -589.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.403079 (E_RNA) where: Base-Base interactions energy: -285.030 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.142 local terms energy: -213.231104 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: -90.000 (S_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: 425 Temperature: 1.350000 Total energy: -577.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875029 (E_RNA) where: Base-Base interactions energy: -321.478 where: short stacking energy: -138.424 Base-Backbone interact. energy: 4.107 local terms energy: -170.503527 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1011.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.478623 (E_RNA) where: Base-Base interactions energy: -630.575 where: short stacking energy: -265.111 Base-Backbone interact. energy: -2.350 local terms energy: -288.553350 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -78.871 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -986.180228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.180228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.980228 (E_RNA) where: Base-Base interactions energy: -628.419 where: short stacking energy: -232.121 Base-Backbone interact. energy: -5.340 local terms energy: -264.220983 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -88.200 (S_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: 426 Temperature: 1.000000 Total energy: -932.512740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.512740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.712740 (E_RNA) where: Base-Base interactions energy: -583.912 where: short stacking energy: -232.107 Base-Backbone interact. energy: -1.353 local terms energy: -255.447518 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -896.394841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.394841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.794841 (E_RNA) where: Base-Base interactions energy: -564.079 where: short stacking energy: -229.841 Base-Backbone interact. energy: 3.000 local terms energy: -241.716139 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -93.600 (S_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: -864.938249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.938249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.338249 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -227.025 Base-Backbone interact. energy: -1.174 local terms energy: -253.680958 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -752.395580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.395580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.595580 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -185.539 Base-Backbone interact. energy: 2.958 local terms energy: -223.459284 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -639.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159344 (E_RNA) where: Base-Base interactions energy: -338.327 where: short stacking energy: -161.678 Base-Backbone interact. energy: 0.189 local terms energy: -210.021067 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -601.672418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072418 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.544 local terms energy: -201.701636 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: -93.600 (S_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: 426 Temperature: 1.300000 Total energy: -601.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627332 (E_RNA) where: Base-Base interactions energy: -329.469 where: short stacking energy: -151.021 Base-Backbone interact. energy: -1.465 local terms energy: -178.693640 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -543.833191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.233191 (E_RNA) where: Base-Base interactions energy: -289.068 where: short stacking energy: -133.396 Base-Backbone interact. energy: 0.018 local terms energy: -161.182867 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1002.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.686268 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -255.334 Base-Backbone interact. energy: -1.894 local terms energy: -275.918422 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -971.304961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.304961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.704961 (E_RNA) where: Base-Base interactions energy: -595.168 where: short stacking energy: -250.678 Base-Backbone interact. energy: -2.985 local terms energy: -279.551708 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -958.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.956847 (E_RNA) where: Base-Base interactions energy: -602.572 where: short stacking energy: -222.487 Base-Backbone interact. energy: 0.741 local terms energy: -263.126013 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -922.643482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.643482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.043482 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -223.225 Base-Backbone interact. energy: -1.445 local terms energy: -256.194352 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -859.037356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.037356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.437356 (E_RNA) where: Base-Base interactions energy: -508.590 where: short stacking energy: -218.903 Base-Backbone interact. energy: 3.137 local terms energy: -259.984162 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -734.287929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.287929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.687929 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -201.285 Base-Backbone interact. energy: -1.324 local terms energy: -230.480713 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -643.451190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.451190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851190 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -158.774 Base-Backbone interact. energy: -2.184 local terms energy: -199.611945 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -93.600 (S_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: 427 Temperature: 1.250000 Total energy: -593.573481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173481 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -125.207 Base-Backbone interact. energy: 2.564 local terms energy: -210.807737 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: -86.400 (S_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: 427 Temperature: 1.300000 Total energy: -587.902121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902121 (E_RNA) where: Base-Base interactions energy: -306.346 where: short stacking energy: -125.182 Base-Backbone interact. energy: 0.116 local terms energy: -191.672183 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -572.189582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789582 (E_RNA) where: Base-Base interactions energy: -299.844 where: short stacking energy: -147.734 Base-Backbone interact. energy: 0.104 local terms energy: -186.050075 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -998.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.055910 (E_RNA) where: Base-Base interactions energy: -621.842 where: short stacking energy: -250.546 Base-Backbone interact. energy: -1.435 local terms energy: -283.778972 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -966.749813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.949813 (E_RNA) where: Base-Base interactions energy: -598.632 where: short stacking energy: -253.396 Base-Backbone interact. energy: 0.478 local terms energy: -276.795401 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -951.511209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.511209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.711209 (E_RNA) where: Base-Base interactions energy: -595.409 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.903 local terms energy: -263.398564 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -914.906730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.906730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.306730 (E_RNA) where: Base-Base interactions energy: -571.612 where: short stacking energy: -241.370 Base-Backbone interact. energy: -2.319 local terms energy: -247.374860 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -877.621451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.621451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.221451 (E_RNA) where: Base-Base interactions energy: -528.651 where: short stacking energy: -212.831 Base-Backbone interact. energy: -1.373 local terms energy: -261.197324 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -756.828076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.828076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.028076 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.137 local terms energy: -232.376935 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -679.493196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.493196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493196 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -145.738 Base-Backbone interact. energy: -2.035 local terms energy: -225.167701 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -90.000 (S_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: 428 Temperature: 1.250000 Total energy: -617.125251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.125251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.325251 (E_RNA) where: Base-Base interactions energy: -323.181 where: short stacking energy: -137.307 Base-Backbone interact. energy: 1.746 local terms energy: -203.891225 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: -91.800 (S_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: 428 Temperature: 1.300000 Total energy: -589.708494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108494 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.846 local terms energy: -172.333527 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -553.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149276 (E_RNA) where: Base-Base interactions energy: -287.183 where: short stacking energy: -115.297 Base-Backbone interact. energy: 1.252 local terms energy: -176.218096 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1007.812276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.812276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.212276 (E_RNA) where: Base-Base interactions energy: -628.791 where: short stacking energy: -259.186 Base-Backbone interact. energy: 2.862 local terms energy: -288.283271 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -962.253587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.253587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.453587 (E_RNA) where: Base-Base interactions energy: -578.990 where: short stacking energy: -250.260 Base-Backbone interact. energy: -0.491 local terms energy: -290.972953 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -950.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.900425 (E_RNA) where: Base-Base interactions energy: -578.948 where: short stacking energy: -207.207 Base-Backbone interact. energy: -1.043 local terms energy: -278.909963 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -897.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.903816 (E_RNA) where: Base-Base interactions energy: -565.106 where: short stacking energy: -251.520 Base-Backbone interact. energy: -0.238 local terms energy: -238.559337 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -854.014464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.014464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.414464 (E_RNA) where: Base-Base interactions energy: -516.526 where: short stacking energy: -203.550 Base-Backbone interact. energy: -0.490 local terms energy: -243.398758 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -761.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.455134 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.785 local terms energy: -220.066861 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -685.402394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.402394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602394 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.965 local terms energy: -211.754888 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -614.170950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.170950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170950 (E_RNA) where: Base-Base interactions energy: -351.685 where: short stacking energy: -152.383 Base-Backbone interact. energy: -1.040 local terms energy: -171.446307 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: -90.000 (S_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: 429 Temperature: 1.300000 Total energy: -592.579499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779499 (E_RNA) where: Base-Base interactions energy: -294.207 where: short stacking energy: -137.251 Base-Backbone interact. energy: 5.555 local terms energy: -212.126959 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -555.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423268 (E_RNA) where: Base-Base interactions energy: -281.779 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.747 local terms energy: -180.896872 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1007.839097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.839097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.239097 (E_RNA) where: Base-Base interactions energy: -620.264 where: short stacking energy: -267.666 Base-Backbone interact. energy: -0.042 local terms energy: -293.932893 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -981.658531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.658531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.058531 (E_RNA) where: Base-Base interactions energy: -597.153 where: short stacking energy: -259.258 Base-Backbone interact. energy: -0.960 local terms energy: -289.946287 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -933.755335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.755335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.955335 (E_RNA) where: Base-Base interactions energy: -588.971 where: short stacking energy: -225.486 Base-Backbone interact. energy: -1.163 local terms energy: -251.821530 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -888.039735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.239735 (E_RNA) where: Base-Base interactions energy: -548.620 where: short stacking energy: -215.911 Base-Backbone interact. energy: -1.794 local terms energy: -245.825184 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -786.401917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.401917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.801917 (E_RNA) where: Base-Base interactions energy: -464.110 where: short stacking energy: -180.699 Base-Backbone interact. energy: 4.479 local terms energy: -233.171149 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: -93.600 (S_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: 430 Temperature: 1.150000 Total energy: -834.753689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.753689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.953689 (E_RNA) where: Base-Base interactions energy: -481.916 where: short stacking energy: -203.059 Base-Backbone interact. energy: -0.229 local terms energy: -260.809550 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -598.805600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.205600 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -128.075 Base-Backbone interact. energy: -2.588 local terms energy: -210.154442 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -636.380947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.380947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180947 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -159.077 Base-Backbone interact. energy: 0.770 local terms energy: -191.571167 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -594.510650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.510650 (E_RNA) where: Base-Base interactions energy: -307.155 where: short stacking energy: -139.179 Base-Backbone interact. energy: 1.276 local terms energy: -198.631511 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -550.833286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.233286 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.672 local terms energy: -176.400493 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -1003.295797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.295797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.495797 (E_RNA) where: Base-Base interactions energy: -627.338 where: short stacking energy: -246.130 Base-Backbone interact. energy: -1.506 local terms energy: -282.651426 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -79.987 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -956.587403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.587403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.987403 (E_RNA) where: Base-Base interactions energy: -594.512 where: short stacking energy: -240.901 Base-Backbone interact. energy: -1.813 local terms energy: -266.662511 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -912.312020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.312020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.712020 (E_RNA) where: Base-Base interactions energy: -591.279 where: short stacking energy: -222.454 Base-Backbone interact. energy: -0.139 local terms energy: -227.293392 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -903.284699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.284699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.684699 (E_RNA) where: Base-Base interactions energy: -570.199 where: short stacking energy: -230.860 Base-Backbone interact. energy: -1.553 local terms energy: -246.932425 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -783.998809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.998809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.398809 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -192.703 Base-Backbone interact. energy: -1.172 local terms energy: -239.433731 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: -93.600 (S_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: 431 Temperature: 1.150000 Total energy: -828.833295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.833295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.233295 (E_RNA) where: Base-Base interactions energy: -519.500 where: short stacking energy: -201.793 Base-Backbone interact. energy: 0.980 local terms energy: -216.713077 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -636.045327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.045327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245327 (E_RNA) where: Base-Base interactions energy: -331.096 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.091 local terms energy: -213.057937 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -648.172552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572552 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.268 local terms energy: -199.714449 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: -93.600 (S_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: 431 Temperature: 1.300000 Total energy: -556.310686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510686 (E_RNA) where: Base-Base interactions energy: -279.160 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.926 local terms energy: -184.424965 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -571.996131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.196131 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -114.321 Base-Backbone interact. energy: -2.164 local terms energy: -213.742941 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1003.902142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.902142 (E_RNA) where: Base-Base interactions energy: -618.759 where: short stacking energy: -255.497 Base-Backbone interact. energy: -0.428 local terms energy: -294.715234 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: -90.000 (S_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: 432 Temperature: 0.950000 Total energy: -994.583639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.583639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.783639 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -261.819 Base-Backbone interact. energy: -2.469 local terms energy: -288.282620 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -83.393 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -933.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.605363 (E_RNA) where: Base-Base interactions energy: -613.878 where: short stacking energy: -226.093 Base-Backbone interact. energy: -0.398 local terms energy: -227.329089 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -890.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.225960 (E_RNA) where: Base-Base interactions energy: -556.844 where: short stacking energy: -239.397 Base-Backbone interact. energy: -1.013 local terms energy: -244.368428 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: -88.200 (S_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: 432 Temperature: 1.100000 Total energy: -829.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.106353 (E_RNA) where: Base-Base interactions energy: -490.077 where: short stacking energy: -211.925 Base-Backbone interact. energy: 0.285 local terms energy: -249.313941 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -759.572035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.572035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.372035 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -191.143 Base-Backbone interact. energy: 2.596 local terms energy: -230.994996 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -676.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442238 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -168.361 Base-Backbone interact. energy: 1.411 local terms energy: -194.360884 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -615.758324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.758324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158324 (E_RNA) where: Base-Base interactions energy: -338.222 where: short stacking energy: -146.173 Base-Backbone interact. energy: 0.863 local terms energy: -184.799575 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -575.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757253 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -132.933 Base-Backbone interact. energy: -1.722 local terms energy: -201.858475 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: -91.800 (S_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: 432 Temperature: 1.350000 Total energy: -560.980907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180907 (E_RNA) where: Base-Base interactions energy: -300.227 where: short stacking energy: -120.573 Base-Backbone interact. energy: 0.287 local terms energy: -169.241334 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1008.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.653435 (E_RNA) where: Base-Base interactions energy: -635.338 where: short stacking energy: -260.666 Base-Backbone interact. energy: -2.274 local terms energy: -277.041521 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -946.475800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.475800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.875800 (E_RNA) where: Base-Base interactions energy: -584.361 where: short stacking energy: -227.519 Base-Backbone interact. energy: -1.931 local terms energy: -266.583722 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: -93.600 (S_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: 433 Temperature: 1.000000 Total energy: -972.632746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.632746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.032746 (E_RNA) where: Base-Base interactions energy: -598.350 where: short stacking energy: -252.937 Base-Backbone interact. energy: 1.042 local terms energy: -281.725266 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -893.861602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.861602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.461602 (E_RNA) where: Base-Base interactions energy: -569.733 where: short stacking energy: -230.338 Base-Backbone interact. energy: 0.543 local terms energy: -238.271236 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -834.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.409703 (E_RNA) where: Base-Base interactions energy: -514.202 where: short stacking energy: -206.753 Base-Backbone interact. energy: -1.689 local terms energy: -226.518277 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -738.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.301909 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -190.545 Base-Backbone interact. energy: -1.286 local terms energy: -213.426911 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -691.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586958 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -170.339 Base-Backbone interact. energy: 0.748 local terms energy: -230.083765 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -608.908550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.108550 (E_RNA) where: Base-Base interactions energy: -323.703 where: short stacking energy: -157.957 Base-Backbone interact. energy: -1.422 local terms energy: -191.983053 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -595.115385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715385 (E_RNA) where: Base-Base interactions energy: -315.259 where: short stacking energy: -156.673 Base-Backbone interact. energy: 1.586 local terms energy: -195.041658 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: -86.400 (S_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: 433 Temperature: 1.350000 Total energy: -563.206011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.606011 (E_RNA) where: Base-Base interactions energy: -289.249 where: short stacking energy: -115.352 Base-Backbone interact. energy: -1.564 local terms energy: -178.792893 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: -93.600 (S_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: 434 Temperature: 0.900000 Total energy: -1023.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.285381 (E_RNA) where: Base-Base interactions energy: -643.028 where: short stacking energy: -246.615 Base-Backbone interact. energy: -0.867 local terms energy: -287.390953 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: -91.800 (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: 434 Temperature: 0.950000 Total energy: -939.997927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.997927 (E_RNA) where: Base-Base interactions energy: -570.186 where: short stacking energy: -240.557 Base-Backbone interact. energy: -2.881 local terms energy: -276.931077 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: -90.000 (S_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: 434 Temperature: 1.000000 Total energy: -961.447178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.447178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.647178 (E_RNA) where: Base-Base interactions energy: -579.743 where: short stacking energy: -255.120 Base-Backbone interact. energy: -0.670 local terms energy: -289.234474 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -898.617912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.617912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.017912 (E_RNA) where: Base-Base interactions energy: -566.927 where: short stacking energy: -239.721 Base-Backbone interact. energy: -1.508 local terms energy: -245.583042 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: -84.600 (S_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: 434 Temperature: 1.100000 Total energy: -875.357150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.357150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.557150 (E_RNA) where: Base-Base interactions energy: -530.004 where: short stacking energy: -216.937 Base-Backbone interact. energy: 0.696 local terms energy: -254.249176 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -735.060076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.060076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.260076 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -193.021 Base-Backbone interact. energy: -0.503 local terms energy: -227.335304 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -678.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719217 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -172.901 Base-Backbone interact. energy: -1.523 local terms energy: -193.967390 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -605.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.328363 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -144.458 Base-Backbone interact. energy: 2.005 local terms energy: -200.191305 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -599.207532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.207532 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.742 local terms energy: -203.245619 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -90.000 (S_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: 434 Temperature: 1.350000 Total energy: -544.186327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186327 (E_RNA) where: Base-Base interactions energy: -268.297 where: short stacking energy: -111.609 Base-Backbone interact. energy: 0.221 local terms energy: -186.110258 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: -90.000 (S_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: 435 Temperature: 0.900000 Total energy: -1003.461239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.461239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.861239 (E_RNA) where: Base-Base interactions energy: -619.080 where: short stacking energy: -265.682 Base-Backbone interact. energy: -0.778 local terms energy: -290.003421 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -74.432 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -968.789867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.789867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.189867 (E_RNA) where: Base-Base interactions energy: -582.699 where: short stacking energy: -257.754 Base-Backbone interact. energy: -0.697 local terms energy: -291.794338 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -70.149 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -948.011912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.411912 (E_RNA) where: Base-Base interactions energy: -575.687 where: short stacking energy: -221.615 Base-Backbone interact. energy: -3.350 local terms energy: -275.375011 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -923.223839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.223839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.623839 (E_RNA) where: Base-Base interactions energy: -599.971 where: short stacking energy: -223.235 Base-Backbone interact. energy: -0.830 local terms energy: -237.822873 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -84.600 (S_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: 435 Temperature: 1.100000 Total energy: -846.933273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.933273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.333273 (E_RNA) where: Base-Base interactions energy: -505.071 where: short stacking energy: -210.089 Base-Backbone interact. energy: -0.473 local terms energy: -247.789060 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -691.898362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.898362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898362 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -165.939 Base-Backbone interact. energy: 2.752 local terms energy: -224.634634 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: -90.000 (S_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: 435 Temperature: 1.200000 Total energy: -660.234367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.234367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434367 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.046 local terms energy: -207.865290 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -611.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140056 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -155.992 Base-Backbone interact. energy: 1.129 local terms energy: -201.606410 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -570.045425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845425 (E_RNA) where: Base-Base interactions energy: -285.936 where: short stacking energy: -133.494 Base-Backbone interact. energy: 0.882 local terms energy: -196.790848 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: -88.200 (S_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: 435 Temperature: 1.350000 Total energy: -557.796934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.796934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196934 (E_RNA) where: Base-Base interactions energy: -283.126 where: short stacking energy: -132.411 Base-Backbone interact. energy: -1.531 local terms energy: -188.539446 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. 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: -1000.050800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.050800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.450800 (E_RNA) where: Base-Base interactions energy: -614.469 where: short stacking energy: -260.900 Base-Backbone interact. energy: -0.476 local terms energy: -291.505961 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -990.043450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.043450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.443450 (E_RNA) where: Base-Base interactions energy: -616.061 where: short stacking energy: -271.232 Base-Backbone interact. energy: 0.625 local terms energy: -281.007287 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -913.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.135451 (E_RNA) where: Base-Base interactions energy: -560.599 where: short stacking energy: -235.569 Base-Backbone interact. energy: -1.085 local terms energy: -260.451297 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -889.104084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.104084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.704084 (E_RNA) where: Base-Base interactions energy: -550.087 where: short stacking energy: -214.877 Base-Backbone interact. energy: -0.626 local terms energy: -251.991059 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -858.570531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.570531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.770531 (E_RNA) where: Base-Base interactions energy: -527.196 where: short stacking energy: -214.028 Base-Backbone interact. energy: -2.054 local terms energy: -237.520661 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -690.234568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.234568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234568 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -160.507 Base-Backbone interact. energy: -1.667 local terms energy: -222.193211 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: -90.000 (S_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: 436 Temperature: 1.200000 Total energy: -683.754179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754179 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -166.677 Base-Backbone interact. energy: -1.704 local terms energy: -207.125601 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -596.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.477019 (E_RNA) where: Base-Base interactions energy: -304.323 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.732 local terms energy: -206.421524 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: -84.600 (S_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: 436 Temperature: 1.300000 Total energy: -583.147571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947571 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.513 local terms energy: -194.384736 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: -88.200 (S_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: 436 Temperature: 1.350000 Total energy: -560.510168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.710168 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -122.986 Base-Backbone interact. energy: -1.093 local terms energy: -184.868844 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -1004.922200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.922200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.322200 (E_RNA) where: Base-Base interactions energy: -628.285 where: short stacking energy: -263.689 Base-Backbone interact. energy: 1.869 local terms energy: -284.905852 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -82.074 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -989.619669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.619669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.019669 (E_RNA) where: Base-Base interactions energy: -614.220 where: short stacking energy: -255.918 Base-Backbone interact. energy: 0.726 local terms energy: -282.526165 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -938.149627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.149627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.549627 (E_RNA) where: Base-Base interactions energy: -574.172 where: short stacking energy: -226.071 Base-Backbone interact. energy: -2.531 local terms energy: -267.846928 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -895.913445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.913445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.513445 (E_RNA) where: Base-Base interactions energy: -550.797 where: short stacking energy: -235.038 Base-Backbone interact. energy: -1.671 local terms energy: -257.045499 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -849.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.130268 (E_RNA) where: Base-Base interactions energy: -513.441 where: short stacking energy: -210.797 Base-Backbone interact. energy: -2.414 local terms energy: -242.275184 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -710.828460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.828460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028460 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.524 local terms energy: -231.248363 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: -91.800 (S_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: 437 Temperature: 1.200000 Total energy: -692.500574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.500574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900574 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.779 local terms energy: -204.811441 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -93.600 (S_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: 437 Temperature: 1.250000 Total energy: -583.924266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.324266 (E_RNA) where: Base-Base interactions energy: -297.544 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.256 local terms energy: -192.523916 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -601.838474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.238474 (E_RNA) where: Base-Base interactions energy: -299.162 where: short stacking energy: -148.932 Base-Backbone interact. energy: -1.341 local terms energy: -207.735538 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: -93.600 (S_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: 437 Temperature: 1.350000 Total energy: -533.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.139950 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -114.568 Base-Backbone interact. energy: 3.600 local terms energy: -190.077453 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: -82.800 (S_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: 438 Temperature: 0.900000 Total energy: -1003.067124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.067124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.067124 (E_RNA) where: Base-Base interactions energy: -624.210 where: short stacking energy: -254.079 Base-Backbone interact. energy: -1.042 local terms energy: -287.815252 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -971.801689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.801689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.001689 (E_RNA) where: Base-Base interactions energy: -604.403 where: short stacking energy: -244.055 Base-Backbone interact. energy: 3.084 local terms energy: -278.682242 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -71.331 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -935.242303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.242303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.642303 (E_RNA) where: Base-Base interactions energy: -572.880 where: short stacking energy: -216.842 Base-Backbone interact. energy: -1.084 local terms energy: -267.678509 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -876.680730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.680730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.280730 (E_RNA) where: Base-Base interactions energy: -543.034 where: short stacking energy: -222.614 Base-Backbone interact. energy: -1.397 local terms energy: -245.849623 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -859.582409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.582409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.982409 (E_RNA) where: Base-Base interactions energy: -535.319 where: short stacking energy: -219.545 Base-Backbone interact. energy: -0.696 local terms energy: -229.968147 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -736.616381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.616381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.816381 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -157.801 Base-Backbone interact. energy: -1.724 local terms energy: -221.171378 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: -91.800 (S_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: 438 Temperature: 1.200000 Total energy: -687.829263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029263 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.267 local terms energy: -196.659402 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: -91.800 (S_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: 438 Temperature: 1.250000 Total energy: -571.243849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643849 (E_RNA) where: Base-Base interactions energy: -297.850 where: short stacking energy: -128.414 Base-Backbone interact. energy: 5.741 local terms energy: -185.534650 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -607.463672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.263672 (E_RNA) where: Base-Base interactions energy: -337.598 where: short stacking energy: -148.736 Base-Backbone interact. energy: 0.497 local terms energy: -182.162186 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: -88.200 (S_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: 438 Temperature: 1.350000 Total energy: -569.616382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.416382 (E_RNA) where: Base-Base interactions energy: -292.713 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.135 local terms energy: -188.838782 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: -88.200 (S_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: 439 Temperature: 0.900000 Total energy: -1005.001343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.001343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.401343 (E_RNA) where: Base-Base interactions energy: -633.207 where: short stacking energy: -262.978 Base-Backbone interact. energy: -0.345 local terms energy: -277.849877 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -986.582018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.582018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.782018 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -239.434 Base-Backbone interact. energy: -0.879 local terms energy: -292.101888 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -917.589765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.589765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.789765 (E_RNA) where: Base-Base interactions energy: -561.613 where: short stacking energy: -209.792 Base-Backbone interact. energy: -1.090 local terms energy: -263.086679 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: -91.800 (S_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: 439 Temperature: 1.050000 Total energy: -873.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.721449 (E_RNA) where: Base-Base interactions energy: -540.186 where: short stacking energy: -194.978 Base-Backbone interact. energy: 2.830 local terms energy: -242.366071 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: -93.600 (S_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: 439 Temperature: 1.100000 Total energy: -853.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.125325 (E_RNA) where: Base-Base interactions energy: -542.149 where: short stacking energy: -226.008 Base-Backbone interact. energy: -0.898 local terms energy: -224.077374 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -748.679788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.679788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.279788 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -184.905 Base-Backbone interact. energy: -0.350 local terms energy: -223.827443 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -677.047511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.047511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247511 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.676 local terms energy: -217.285909 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -598.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361641 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -144.493 Base-Backbone interact. energy: -1.173 local terms energy: -201.953272 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: -91.800 (S_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: 439 Temperature: 1.300000 Total energy: -568.254476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.254476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.654476 (E_RNA) where: Base-Base interactions energy: -287.648 where: short stacking energy: -143.224 Base-Backbone interact. energy: 1.727 local terms energy: -197.733941 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: -84.600 (S_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: 439 Temperature: 1.350000 Total energy: -560.441570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041570 (E_RNA) where: Base-Base interactions energy: -285.032 where: short stacking energy: -120.728 Base-Backbone interact. energy: -1.132 local terms energy: -187.877922 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: -86.400 (S_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: 440 Temperature: 0.900000 Total energy: -1009.714242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.714242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.114242 (E_RNA) where: Base-Base interactions energy: -635.477 where: short stacking energy: -250.756 Base-Backbone interact. energy: -2.730 local terms energy: -277.907339 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -981.437164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.437164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.637164 (E_RNA) where: Base-Base interactions energy: -608.743 where: short stacking energy: -244.924 Base-Backbone interact. energy: -0.839 local terms energy: -280.054656 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -925.216712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.216712 (E_RNA) where: Base-Base interactions energy: -572.026 where: short stacking energy: -227.811 Base-Backbone interact. energy: -1.603 local terms energy: -261.588097 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -916.771842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.771842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.971842 (E_RNA) where: Base-Base interactions energy: -563.274 where: short stacking energy: -214.064 Base-Backbone interact. energy: -0.335 local terms energy: -261.361958 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: -91.800 (S_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: 440 Temperature: 1.100000 Total energy: -847.473250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.473250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.673250 (E_RNA) where: Base-Base interactions energy: -531.442 where: short stacking energy: -209.443 Base-Backbone interact. energy: -0.641 local terms energy: -232.591140 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -745.673829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.673829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073829 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -188.935 Base-Backbone interact. energy: 0.090 local terms energy: -226.762535 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -93.600 (S_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: 440 Temperature: 1.200000 Total energy: -642.874110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.874110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074110 (E_RNA) where: Base-Base interactions energy: -365.112 where: short stacking energy: -167.004 Base-Backbone interact. energy: -1.109 local terms energy: -184.853159 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: -91.800 (S_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: 440 Temperature: 1.250000 Total energy: -649.490333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.490333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690333 (E_RNA) where: Base-Base interactions energy: -352.571 where: short stacking energy: -155.540 Base-Backbone interact. energy: 0.724 local terms energy: -214.843817 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -594.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377697 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.630 local terms energy: -192.571003 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: -93.600 (S_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: 440 Temperature: 1.350000 Total energy: -551.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.551901 (E_RNA) where: Base-Base interactions energy: -308.391 where: short stacking energy: -138.730 Base-Backbone interact. energy: 1.620 local terms energy: -154.780752 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: -90.000 (S_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: 441 Temperature: 0.900000 Total energy: -1018.813005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.813005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.213005 (E_RNA) where: Base-Base interactions energy: -659.842 where: short stacking energy: -265.397 Base-Backbone interact. energy: 0.873 local terms energy: -266.244114 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -978.967130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.967130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.367130 (E_RNA) where: Base-Base interactions energy: -620.633 where: short stacking energy: -241.145 Base-Backbone interact. energy: -0.201 local terms energy: -264.532796 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -927.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.507500 (E_RNA) where: Base-Base interactions energy: -574.459 where: short stacking energy: -218.154 Base-Backbone interact. energy: -1.462 local terms energy: -257.586817 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -883.912057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.912057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.312057 (E_RNA) where: Base-Base interactions energy: -535.553 where: short stacking energy: -204.383 Base-Backbone interact. energy: -0.466 local terms energy: -254.293268 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -93.600 (S_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: 441 Temperature: 1.100000 Total energy: -869.409360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.409360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.009360 (E_RNA) where: Base-Base interactions energy: -533.301 where: short stacking energy: -225.173 Base-Backbone interact. energy: -1.047 local terms energy: -248.661659 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -789.002219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.002219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.002219 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -201.364 Base-Backbone interact. energy: -0.925 local terms energy: -244.822915 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -627.435999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835999 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -152.719 Base-Backbone interact. energy: -2.116 local terms energy: -210.489407 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -93.600 (S_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: 441 Temperature: 1.250000 Total energy: -663.121225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.121225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321225 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -140.792 Base-Backbone interact. energy: -1.099 local terms energy: -212.819539 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -91.800 (S_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: 441 Temperature: 1.300000 Total energy: -600.181447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.181447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581447 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -149.076 Base-Backbone interact. energy: 2.964 local terms energy: -187.090965 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: -93.600 (S_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: 441 Temperature: 1.350000 Total energy: -569.801280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.001280 (E_RNA) where: Base-Base interactions energy: -295.191 where: short stacking energy: -134.647 Base-Backbone interact. energy: 2.055 local terms energy: -184.864877 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: -91.800 (S_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: 442 Temperature: 0.900000 Total energy: -1011.824405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.824405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.224405 (E_RNA) where: Base-Base interactions energy: -635.369 where: short stacking energy: -270.179 Base-Backbone interact. energy: -0.297 local terms energy: -282.558409 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -991.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.645788 (E_RNA) where: Base-Base interactions energy: -618.330 where: short stacking energy: -232.318 Base-Backbone interact. energy: -1.415 local terms energy: -277.900695 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -902.412071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.412071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.812071 (E_RNA) where: Base-Base interactions energy: -559.238 where: short stacking energy: -210.517 Base-Backbone interact. energy: -1.268 local terms energy: -248.306259 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -897.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.051886 (E_RNA) where: Base-Base interactions energy: -546.951 where: short stacking energy: -227.676 Base-Backbone interact. energy: -1.344 local terms energy: -258.757215 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: -90.000 (S_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: 442 Temperature: 1.100000 Total energy: -873.042594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.042594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.642594 (E_RNA) where: Base-Base interactions energy: -542.783 where: short stacking energy: -213.809 Base-Backbone interact. energy: 0.988 local terms energy: -244.847108 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -777.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.587807 (E_RNA) where: Base-Base interactions energy: -465.556 where: short stacking energy: -213.803 Base-Backbone interact. energy: -1.400 local terms energy: -216.631799 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: -93.600 (S_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: 442 Temperature: 1.200000 Total energy: -711.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.268818 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -177.178 Base-Backbone interact. energy: 1.072 local terms energy: -236.186000 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -574.417167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.417167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.817167 (E_RNA) where: Base-Base interactions energy: -297.007 where: short stacking energy: -143.752 Base-Backbone interact. energy: -1.279 local terms energy: -182.531169 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: -93.600 (S_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: 442 Temperature: 1.300000 Total energy: -564.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.465331 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -115.935 Base-Backbone interact. energy: 1.554 local terms energy: -193.628447 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: -93.600 (S_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: 442 Temperature: 1.350000 Total energy: -572.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266466 (E_RNA) where: Base-Base interactions energy: -299.613 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.069 local terms energy: -180.584412 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: -91.800 (S_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: 443 Temperature: 0.900000 Total energy: -1010.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.782215 (E_RNA) where: Base-Base interactions energy: -638.679 where: short stacking energy: -252.272 Base-Backbone interact. energy: -1.032 local terms energy: -283.071693 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: -88.200 (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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -987.788734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.788734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.188734 (E_RNA) where: Base-Base interactions energy: -615.843 where: short stacking energy: -247.832 Base-Backbone interact. energy: -1.151 local terms energy: -277.194164 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -915.282953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.282953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.682953 (E_RNA) where: Base-Base interactions energy: -562.912 where: short stacking energy: -218.951 Base-Backbone interact. energy: -0.172 local terms energy: -258.599396 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -927.792695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.792695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.392695 (E_RNA) where: Base-Base interactions energy: -570.648 where: short stacking energy: -233.023 Base-Backbone interact. energy: -0.949 local terms energy: -269.795828 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -889.471820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.471820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.471820 (E_RNA) where: Base-Base interactions energy: -554.099 where: short stacking energy: -231.506 Base-Backbone interact. energy: -2.220 local terms energy: -243.152536 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -781.973834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.973834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.173834 (E_RNA) where: Base-Base interactions energy: -455.674 where: short stacking energy: -207.763 Base-Backbone interact. energy: 0.081 local terms energy: -234.580540 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: -91.800 (S_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: -704.470165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870165 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.896 local terms energy: -221.769262 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -93.600 (S_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: 443 Temperature: 1.250000 Total energy: -616.892369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.892369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892369 (E_RNA) where: Base-Base interactions energy: -328.057 where: short stacking energy: -144.462 Base-Backbone interact. energy: -3.678 local terms energy: -195.157391 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -601.517040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917040 (E_RNA) where: Base-Base interactions energy: -308.281 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.954 local terms energy: -198.682308 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: -93.600 (S_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: 443 Temperature: 1.350000 Total energy: -550.470559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870559 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.725 local terms energy: -170.006454 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: -93.600 (S_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: 444 Temperature: 0.900000 Total energy: -1019.577325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.977325 (E_RNA) where: Base-Base interactions energy: -645.101 where: short stacking energy: -264.444 Base-Backbone interact. energy: -2.114 local terms energy: -278.761980 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -976.852529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.852529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.252529 (E_RNA) where: Base-Base interactions energy: -597.375 where: short stacking energy: -234.201 Base-Backbone interact. energy: -2.847 local terms energy: -283.031099 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -918.379808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.379808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.979808 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -237.496 Base-Backbone interact. energy: -1.492 local terms energy: -253.394832 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -892.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.865848 (E_RNA) where: Base-Base interactions energy: -566.213 where: short stacking energy: -216.675 Base-Backbone interact. energy: -0.691 local terms energy: -233.961908 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: -91.800 (S_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: 444 Temperature: 1.100000 Total energy: -873.780391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.780391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.180391 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.705 local terms energy: -219.288055 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -747.910091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.910091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.910091 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -201.881 Base-Backbone interact. energy: -0.623 local terms energy: -219.331119 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: -90.000 (S_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: -727.563466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.563466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.763466 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.613 local terms energy: -230.349451 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: -91.800 (S_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: 444 Temperature: 1.250000 Total energy: -618.866762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.866762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266762 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.557 local terms energy: -200.196028 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -568.198024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.398024 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.448 local terms energy: -197.182707 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: -91.800 (S_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: 444 Temperature: 1.350000 Total energy: -542.485454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.685454 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -115.045 Base-Backbone interact. energy: 2.920 local terms energy: -175.843070 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: -91.800 (S_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: 445 Temperature: 0.900000 Total energy: -1017.656596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.656596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.656596 (E_RNA) where: Base-Base interactions energy: -641.269 where: short stacking energy: -262.482 Base-Backbone interact. energy: 0.531 local terms energy: -286.918501 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: -90.000 (S_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: 445 Temperature: 0.950000 Total energy: -974.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.877594 (E_RNA) where: Base-Base interactions energy: -604.881 where: short stacking energy: -233.040 Base-Backbone interact. energy: -0.739 local terms energy: -277.257542 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -923.568633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.568633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.968633 (E_RNA) where: Base-Base interactions energy: -580.071 where: short stacking energy: -227.275 Base-Backbone interact. energy: 1.603 local terms energy: -260.500200 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -902.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.117457 (E_RNA) where: Base-Base interactions energy: -573.103 where: short stacking energy: -231.014 Base-Backbone interact. energy: -1.822 local terms energy: -236.192408 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: -91.800 (S_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: 445 Temperature: 1.100000 Total energy: -862.908505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.908505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.108505 (E_RNA) where: Base-Base interactions energy: -522.531 where: short stacking energy: -211.370 Base-Backbone interact. energy: -1.704 local terms energy: -246.873581 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -759.950668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.350668 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.890 local terms energy: -221.251057 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -93.600 (S_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: -703.537308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.537308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737308 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -155.175 Base-Backbone interact. energy: 2.436 local terms energy: -221.331975 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: -91.800 (S_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: -560.377761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777761 (E_RNA) where: Base-Base interactions energy: -290.009 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.904 local terms energy: -175.864900 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: -93.600 (S_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: 445 Temperature: 1.300000 Total energy: -579.282978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.682978 (E_RNA) where: Base-Base interactions energy: -291.761 where: short stacking energy: -134.725 Base-Backbone interact. energy: 0.210 local terms energy: -194.132153 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: -93.600 (S_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: 445 Temperature: 1.350000 Total energy: -537.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696740 (E_RNA) where: Base-Base interactions energy: -263.099 where: short stacking energy: -108.499 Base-Backbone interact. energy: 1.114 local terms energy: -183.711002 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -985.965913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.965913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.165913 (E_RNA) where: Base-Base interactions energy: -613.590 where: short stacking energy: -246.923 Base-Backbone interact. energy: -1.370 local terms energy: -279.206029 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -992.018934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.018934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.218934 (E_RNA) where: Base-Base interactions energy: -627.926 where: short stacking energy: -254.310 Base-Backbone interact. energy: -0.620 local terms energy: -271.672761 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -905.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.957731 (E_RNA) where: Base-Base interactions energy: -570.284 where: short stacking energy: -226.774 Base-Backbone interact. energy: -1.218 local terms energy: -249.455279 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -881.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.750168 (E_RNA) where: Base-Base interactions energy: -549.208 where: short stacking energy: -212.114 Base-Backbone interact. energy: -0.943 local terms energy: -244.599336 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -833.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.308235 (E_RNA) where: Base-Base interactions energy: -485.863 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.138 local terms energy: -255.306499 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -749.007313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.007313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.207313 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.671 local terms energy: -220.729862 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -91.800 (S_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: -706.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.983626 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -187.847 Base-Backbone interact. energy: 0.370 local terms energy: -221.193764 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: -91.800 (S_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: -608.292452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492452 (E_RNA) where: Base-Base interactions energy: -314.168 where: short stacking energy: -143.662 Base-Backbone interact. energy: 1.864 local terms energy: -204.188410 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -600.140995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.140995 (E_RNA) where: Base-Base interactions energy: -305.286 where: short stacking energy: -139.113 Base-Backbone interact. energy: -2.022 local terms energy: -202.833483 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: -90.000 (S_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: 446 Temperature: 1.350000 Total energy: -564.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.147495 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.068 local terms energy: -154.832519 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -988.944620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.944620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.344620 (E_RNA) where: Base-Base interactions energy: -612.278 where: short stacking energy: -256.286 Base-Backbone interact. energy: -3.457 local terms energy: -279.609953 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1010.715730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.715730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.115730 (E_RNA) where: Base-Base interactions energy: -625.913 where: short stacking energy: -252.419 Base-Backbone interact. energy: -2.389 local terms energy: -288.813183 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -933.840868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.840868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.840868 (E_RNA) where: Base-Base interactions energy: -594.945 where: short stacking energy: -218.957 Base-Backbone interact. energy: -0.540 local terms energy: -248.355830 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -883.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.610695 (E_RNA) where: Base-Base interactions energy: -533.589 where: short stacking energy: -220.411 Base-Backbone interact. energy: 0.163 local terms energy: -256.184081 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: -93.600 (S_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: 447 Temperature: 1.100000 Total energy: -827.035592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.035592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.235592 (E_RNA) where: Base-Base interactions energy: -506.904 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.085 local terms energy: -228.245983 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -757.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.805282 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -186.174 Base-Backbone interact. energy: -0.843 local terms energy: -228.780765 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: -93.600 (S_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: 447 Temperature: 1.200000 Total energy: -697.744258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.744258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144258 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -170.509 Base-Backbone interact. energy: 0.526 local terms energy: -235.999481 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -606.338825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.338825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738825 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.693 local terms energy: -191.005580 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -606.056553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256553 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.570 local terms energy: -221.182859 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: -91.800 (S_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: 447 Temperature: 1.350000 Total energy: -561.465672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065672 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -123.785 Base-Backbone interact. energy: 1.367 local terms energy: -195.969949 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: -86.400 (S_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: 448 Temperature: 0.900000 Total energy: -1010.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.134657 (E_RNA) where: Base-Base interactions energy: -638.045 where: short stacking energy: -264.221 Base-Backbone interact. energy: -1.500 local terms energy: -277.589575 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -976.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.165116 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -239.301 Base-Backbone interact. energy: 0.049 local terms energy: -273.181586 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -940.077590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.077590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.677590 (E_RNA) where: Base-Base interactions energy: -600.537 where: short stacking energy: -237.836 Base-Backbone interact. energy: -0.894 local terms energy: -252.247136 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -886.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.783350 (E_RNA) where: Base-Base interactions energy: -550.138 where: short stacking energy: -217.091 Base-Backbone interact. energy: -1.262 local terms energy: -241.383425 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: -93.600 (S_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: 448 Temperature: 1.100000 Total energy: -834.211445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.611445 (E_RNA) where: Base-Base interactions energy: -502.300 where: short stacking energy: -200.898 Base-Backbone interact. energy: 0.371 local terms energy: -238.682287 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -736.590371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.590371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.790371 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -187.591 Base-Backbone interact. energy: -0.615 local terms energy: -201.175989 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -91.800 (S_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: 448 Temperature: 1.200000 Total energy: -709.232266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.232266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632266 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -174.627 Base-Backbone interact. energy: 0.638 local terms energy: -215.094741 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -657.294304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.294304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494304 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.515 local terms energy: -228.011067 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: -91.800 (S_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: 448 Temperature: 1.300000 Total energy: -564.649108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449108 (E_RNA) where: Base-Base interactions energy: -283.536 where: short stacking energy: -137.042 Base-Backbone interact. energy: -1.412 local terms energy: -191.501915 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -546.092612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292612 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.948 local terms energy: -176.296158 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: -82.800 (S_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: 449 Temperature: 0.900000 Total energy: -994.833435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.833435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.233435 (E_RNA) where: Base-Base interactions energy: -610.335 where: short stacking energy: -243.816 Base-Backbone interact. energy: -1.037 local terms energy: -289.861773 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -957.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.084761 (E_RNA) where: Base-Base interactions energy: -596.969 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.881 local terms energy: -266.234760 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: -93.600 (S_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: 449 Temperature: 1.000000 Total energy: -942.181524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.181524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.381524 (E_RNA) where: Base-Base interactions energy: -580.897 where: short stacking energy: -237.067 Base-Backbone interact. energy: -1.089 local terms energy: -268.395681 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -898.112829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.112829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.512829 (E_RNA) where: Base-Base interactions energy: -547.912 where: short stacking energy: -228.210 Base-Backbone interact. energy: -1.427 local terms energy: -255.173698 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: -93.600 (S_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: 449 Temperature: 1.100000 Total energy: -845.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.176614 (E_RNA) where: Base-Base interactions energy: -502.534 where: short stacking energy: -219.074 Base-Backbone interact. energy: 0.648 local terms energy: -250.290701 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -737.269585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.269585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669585 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.906 local terms energy: -217.952287 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: -93.600 (S_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: 449 Temperature: 1.200000 Total energy: -695.242658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.242658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442658 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -157.202 Base-Backbone interact. energy: -1.215 local terms energy: -213.944225 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -636.511931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.511931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911931 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.978 local terms energy: -208.893790 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: -93.600 (S_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: 449 Temperature: 1.300000 Total energy: -563.280384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480384 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.710 local terms energy: -179.516395 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -553.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.398920 (E_RNA) where: Base-Base interactions energy: -291.243 where: short stacking energy: -131.384 Base-Backbone interact. energy: -1.187 local terms energy: -170.969050 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -980.138273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.138273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.338273 (E_RNA) where: Base-Base interactions energy: -616.202 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.697 local terms energy: -271.439363 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -983.427154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.427154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.827154 (E_RNA) where: Base-Base interactions energy: -609.543 where: short stacking energy: -247.427 Base-Backbone interact. energy: -1.017 local terms energy: -279.266477 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: -93.600 (S_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: 450 Temperature: 1.000000 Total energy: -957.013411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.613411 (E_RNA) where: Base-Base interactions energy: -587.200 where: short stacking energy: -250.640 Base-Backbone interact. energy: -0.769 local terms energy: -282.644101 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -923.456324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.456324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.056324 (E_RNA) where: Base-Base interactions energy: -578.589 where: short stacking energy: -226.031 Base-Backbone interact. energy: -1.445 local terms energy: -257.022319 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -795.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.108353 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -202.356 Base-Backbone interact. energy: -1.119 local terms energy: -241.223921 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -784.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.664923 (E_RNA) where: Base-Base interactions energy: -458.783 where: short stacking energy: -195.504 Base-Backbone interact. energy: -0.563 local terms energy: -231.318341 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: -93.600 (S_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: 450 Temperature: 1.200000 Total energy: -659.944934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.944934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944934 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -152.173 Base-Backbone interact. energy: -1.032 local terms energy: -211.023913 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -611.691404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891404 (E_RNA) where: Base-Base interactions energy: -316.121 where: short stacking energy: -135.517 Base-Backbone interact. energy: -1.584 local terms energy: -202.186392 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -586.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462920 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -131.342 Base-Backbone interact. energy: -5.036 local terms energy: -190.164380 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: -90.000 (S_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: 450 Temperature: 1.350000 Total energy: -591.271618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.471618 (E_RNA) where: Base-Base interactions energy: -304.535 where: short stacking energy: -112.764 Base-Backbone interact. energy: 1.097 local terms energy: -196.032833 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -990.075108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.075108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.275108 (E_RNA) where: Base-Base interactions energy: -632.783 where: short stacking energy: -256.123 Base-Backbone interact. energy: -1.898 local terms energy: -263.594837 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -981.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.410757 (E_RNA) where: Base-Base interactions energy: -598.980 where: short stacking energy: -242.202 Base-Backbone interact. energy: -1.050 local terms energy: -289.380865 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -934.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.164366 (E_RNA) where: Base-Base interactions energy: -566.597 where: short stacking energy: -243.603 Base-Backbone interact. energy: -1.803 local terms energy: -274.764109 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: -91.800 (S_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: 451 Temperature: 1.050000 Total energy: -892.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.538876 (E_RNA) where: Base-Base interactions energy: -546.780 where: short stacking energy: -210.888 Base-Backbone interact. energy: -0.316 local terms energy: -251.443152 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: -93.600 (S_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: 451 Temperature: 1.100000 Total energy: -817.744621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.744621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.144621 (E_RNA) where: Base-Base interactions energy: -476.189 where: short stacking energy: -194.770 Base-Backbone interact. energy: -1.537 local terms energy: -246.418145 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -785.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.528715 (E_RNA) where: Base-Base interactions energy: -452.630 where: short stacking energy: -191.735 Base-Backbone interact. energy: -0.338 local terms energy: -242.560810 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: -90.000 (S_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: 451 Temperature: 1.200000 Total energy: -692.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207270 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -187.100 Base-Backbone interact. energy: -0.922 local terms energy: -203.261397 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -605.355055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555055 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.826 local terms energy: -187.495660 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -608.079804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.079804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879804 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -125.643 Base-Backbone interact. energy: -2.035 local terms energy: -194.794781 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -88.200 (S_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: 451 Temperature: 1.350000 Total energy: -638.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320002 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -155.458 Base-Backbone interact. energy: 5.371 local terms energy: -197.243025 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -972.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.068750 (E_RNA) where: Base-Base interactions energy: -607.210 where: short stacking energy: -253.615 Base-Backbone interact. energy: -1.149 local terms energy: -270.708909 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -948.005997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.005997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.205997 (E_RNA) where: Base-Base interactions energy: -578.887 where: short stacking energy: -225.169 Base-Backbone interact. energy: 1.775 local terms energy: -279.093569 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -914.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.209304 (E_RNA) where: Base-Base interactions energy: -552.111 where: short stacking energy: -234.936 Base-Backbone interact. energy: -1.564 local terms energy: -267.534919 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -916.838514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.838514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.238514 (E_RNA) where: Base-Base interactions energy: -544.215 where: short stacking energy: -248.094 Base-Backbone interact. energy: -1.415 local terms energy: -277.608768 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -802.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.874293 (E_RNA) where: Base-Base interactions energy: -489.769 where: short stacking energy: -200.074 Base-Backbone interact. energy: -1.268 local terms energy: -219.836719 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -790.273521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.273521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.673521 (E_RNA) where: Base-Base interactions energy: -460.340 where: short stacking energy: -190.617 Base-Backbone interact. energy: -1.043 local terms energy: -235.290417 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -93.600 (S_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: 452 Temperature: 1.200000 Total energy: -599.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.038614 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.626 local terms energy: -198.277233 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -601.563342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.963342 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.323 local terms energy: -191.145890 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: -84.600 (S_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: 452 Temperature: 1.300000 Total energy: -625.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147558 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -162.291 Base-Backbone interact. energy: 3.949 local terms energy: -180.742153 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -554.761046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761046 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.392 local terms energy: -178.569873 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -985.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.735108 (E_RNA) where: Base-Base interactions energy: -612.660 where: short stacking energy: -241.237 Base-Backbone interact. energy: -2.240 local terms energy: -276.835509 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -967.151964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.151964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.551964 (E_RNA) where: Base-Base interactions energy: -596.993 where: short stacking energy: -233.873 Base-Backbone interact. energy: -3.230 local terms energy: -273.329714 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -952.264508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.264508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.664508 (E_RNA) where: Base-Base interactions energy: -595.030 where: short stacking energy: -232.335 Base-Backbone interact. energy: -0.445 local terms energy: -263.189679 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -914.145407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.145407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.545407 (E_RNA) where: Base-Base interactions energy: -529.776 where: short stacking energy: -218.110 Base-Backbone interact. energy: -1.244 local terms energy: -289.524519 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -805.601110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.601110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.601110 (E_RNA) where: Base-Base interactions energy: -468.101 where: short stacking energy: -207.644 Base-Backbone interact. energy: -0.578 local terms energy: -246.922903 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -793.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.442595 (E_RNA) where: Base-Base interactions energy: -474.562 where: short stacking energy: -177.421 Base-Backbone interact. energy: -1.442 local terms energy: -225.438803 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -91.800 (S_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: 453 Temperature: 1.200000 Total energy: -638.679907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.679907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679907 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -154.739 Base-Backbone interact. energy: 1.531 local terms energy: -208.577519 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -598.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.340140 (E_RNA) where: Base-Base interactions energy: -301.650 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.373 local terms energy: -204.317713 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: -91.800 (S_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: 453 Temperature: 1.300000 Total energy: -629.887729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.887729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287729 (E_RNA) where: Base-Base interactions energy: -335.735 where: short stacking energy: -152.862 Base-Backbone interact. energy: -1.619 local terms energy: -198.933505 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -586.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.139805 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -133.529 Base-Backbone interact. energy: -1.932 local terms energy: -175.363426 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: -93.600 (S_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: 454 Temperature: 0.900000 Total energy: -983.796554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.796554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.796554 (E_RNA) where: Base-Base interactions energy: -619.971 where: short stacking energy: -244.058 Base-Backbone interact. energy: -1.003 local terms energy: -272.822591 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -960.455620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.455620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.855620 (E_RNA) where: Base-Base interactions energy: -608.006 where: short stacking energy: -239.700 Base-Backbone interact. energy: 0.202 local terms energy: -259.051458 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -941.482050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.482050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.882050 (E_RNA) where: Base-Base interactions energy: -606.896 where: short stacking energy: -228.186 Base-Backbone interact. energy: -0.385 local terms energy: -240.601343 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -907.857482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.857482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.257482 (E_RNA) where: Base-Base interactions energy: -558.713 where: short stacking energy: -220.724 Base-Backbone interact. energy: -0.642 local terms energy: -254.902779 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: -93.600 (S_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: 454 Temperature: 1.100000 Total energy: -819.568424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.568424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.768424 (E_RNA) where: Base-Base interactions energy: -485.756 where: short stacking energy: -220.463 Base-Backbone interact. energy: -1.283 local terms energy: -240.730078 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -761.217524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.217524 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -189.659 Base-Backbone interact. energy: -0.423 local terms energy: -238.786815 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -613.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279955 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -161.607 Base-Backbone interact. energy: 0.633 local terms energy: -208.668593 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -658.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401076 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.620 local terms energy: -203.820692 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: -86.400 (S_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: 454 Temperature: 1.300000 Total energy: -568.134124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134124 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -126.844 Base-Backbone interact. energy: 5.422 local terms energy: -180.639198 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -565.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.348913 (E_RNA) where: Base-Base interactions energy: -290.592 where: short stacking energy: -117.869 Base-Backbone interact. energy: 0.831 local terms energy: -189.588331 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: -86.400 (S_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: 455 Temperature: 0.900000 Total energy: -990.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.440530 (E_RNA) where: Base-Base interactions energy: -601.477 where: short stacking energy: -265.269 Base-Backbone interact. energy: -0.932 local terms energy: -294.031663 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -79.483 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -965.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.956976 (E_RNA) where: Base-Base interactions energy: -613.888 where: short stacking energy: -242.567 Base-Backbone interact. energy: -1.031 local terms energy: -259.038149 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -948.612733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.612733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.012733 (E_RNA) where: Base-Base interactions energy: -593.275 where: short stacking energy: -233.252 Base-Backbone interact. energy: -1.152 local terms energy: -260.585841 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -852.709537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.709537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709537 (E_RNA) where: Base-Base interactions energy: -504.722 where: short stacking energy: -192.339 Base-Backbone interact. energy: -0.370 local terms energy: -257.617205 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -90.000 (S_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: 455 Temperature: 1.100000 Total energy: -891.818666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.818666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818666 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -224.188 Base-Backbone interact. energy: -0.383 local terms energy: -253.465563 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -786.669438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.669438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.669438 (E_RNA) where: Base-Base interactions energy: -449.137 where: short stacking energy: -198.504 Base-Backbone interact. energy: -0.774 local terms energy: -246.758354 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -613.533115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.733115 (E_RNA) where: Base-Base interactions energy: -306.767 where: short stacking energy: -141.276 Base-Backbone interact. energy: -1.713 local terms energy: -213.253164 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: -91.800 (S_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: 455 Temperature: 1.250000 Total energy: -623.172449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.572449 (E_RNA) where: Base-Base interactions energy: -331.574 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.469 local terms energy: -197.529327 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: -93.600 (S_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: 455 Temperature: 1.300000 Total energy: -588.556750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956750 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -147.458 Base-Backbone interact. energy: 0.466 local terms energy: -193.709025 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -556.859592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259592 (E_RNA) where: Base-Base interactions energy: -271.709 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.455 local terms energy: -200.095349 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: -84.600 (S_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: 456 Temperature: 0.900000 Total energy: -991.155955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.155955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.555955 (E_RNA) where: Base-Base interactions energy: -611.840 where: short stacking energy: -254.672 Base-Backbone interact. energy: -0.347 local terms energy: -285.368547 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -970.391649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.391649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.791649 (E_RNA) where: Base-Base interactions energy: -612.044 where: short stacking energy: -243.350 Base-Backbone interact. energy: 1.874 local terms energy: -266.621807 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -939.847121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.847121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.247121 (E_RNA) where: Base-Base interactions energy: -588.516 where: short stacking energy: -218.515 Base-Backbone interact. energy: -1.207 local terms energy: -256.524586 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -840.442470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.442470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.842470 (E_RNA) where: Base-Base interactions energy: -485.317 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.936 local terms energy: -260.589239 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -93.600 (S_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: 456 Temperature: 1.100000 Total energy: -882.968631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.968631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.968631 (E_RNA) where: Base-Base interactions energy: -543.723 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.366 local terms energy: -248.879931 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -753.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.187967 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.247 local terms energy: -229.364576 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -658.189725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.189725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389725 (E_RNA) where: Base-Base interactions energy: -350.733 where: short stacking energy: -152.288 Base-Backbone interact. energy: 0.055 local terms energy: -215.711250 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: -91.800 (S_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: 456 Temperature: 1.250000 Total energy: -615.490995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690995 (E_RNA) where: Base-Base interactions energy: -331.165 where: short stacking energy: -156.689 Base-Backbone interact. energy: 2.557 local terms energy: -195.082943 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: -91.800 (S_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: 456 Temperature: 1.300000 Total energy: -554.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920610 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -134.733 Base-Backbone interact. energy: -1.064 local terms energy: -173.782881 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -548.215505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215505 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -118.946 Base-Backbone interact. energy: 1.686 local terms energy: -181.101605 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: -90.000 (S_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: 457 Temperature: 0.900000 Total energy: -979.160516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.160516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.360516 (E_RNA) where: Base-Base interactions energy: -612.492 where: short stacking energy: -271.591 Base-Backbone interact. energy: -1.722 local terms energy: -282.146166 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: -82.800 (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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -974.948743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.948743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.348743 (E_RNA) where: Base-Base interactions energy: -619.373 where: short stacking energy: -254.558 Base-Backbone interact. energy: 0.122 local terms energy: -262.097745 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -917.543707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.543707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.943707 (E_RNA) where: Base-Base interactions energy: -573.345 where: short stacking energy: -218.512 Base-Backbone interact. energy: 0.098 local terms energy: -250.696209 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -906.998157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.998157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.398157 (E_RNA) where: Base-Base interactions energy: -553.212 where: short stacking energy: -219.750 Base-Backbone interact. energy: -1.645 local terms energy: -258.541261 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: -93.600 (S_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: 457 Temperature: 1.100000 Total energy: -834.565248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.565248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.765248 (E_RNA) where: Base-Base interactions energy: -502.767 where: short stacking energy: -215.075 Base-Backbone interact. energy: -0.262 local terms energy: -239.735727 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -763.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.877606 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -186.787 Base-Backbone interact. energy: 0.933 local terms energy: -225.723946 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -629.279155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.279155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279155 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -148.323 Base-Backbone interact. energy: 0.169 local terms energy: -187.788101 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: -90.000 (S_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: 457 Temperature: 1.250000 Total energy: -621.073752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.073752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873752 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -139.029 Base-Backbone interact. energy: -1.137 local terms energy: -214.334444 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -572.891369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291369 (E_RNA) where: Base-Base interactions energy: -307.108 where: short stacking energy: -120.809 Base-Backbone interact. energy: -0.966 local terms energy: -180.216903 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. 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: -576.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068303 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -142.246 Base-Backbone interact. energy: -1.253 local terms energy: -168.813915 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -996.120580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.120580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.520580 (E_RNA) where: Base-Base interactions energy: -623.453 where: short stacking energy: -259.202 Base-Backbone interact. energy: -0.873 local terms energy: -278.194684 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -970.383814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.383814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.383814 (E_RNA) where: Base-Base interactions energy: -586.693 where: short stacking energy: -270.918 Base-Backbone interact. energy: -2.416 local terms energy: -291.275148 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -79.471 Dist. restrs. and SS energy: -90.000 (S_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: 458 Temperature: 1.000000 Total energy: -937.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.819526 (E_RNA) where: Base-Base interactions energy: -577.267 where: short stacking energy: -234.233 Base-Backbone interact. energy: -1.290 local terms energy: -267.261903 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -71.743 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -847.099251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.099251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.099251 (E_RNA) where: Base-Base interactions energy: -516.856 where: short stacking energy: -208.012 Base-Backbone interact. energy: -0.194 local terms energy: -240.049271 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -807.526375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.926375 (E_RNA) where: Base-Base interactions energy: -503.577 where: short stacking energy: -203.536 Base-Backbone interact. energy: 0.339 local terms energy: -210.688398 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -725.926157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.926157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.326157 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.990 local terms energy: -225.839200 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -606.675510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875510 (E_RNA) where: Base-Base interactions energy: -309.740 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.504 local terms energy: -204.631834 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: -91.800 (S_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: 458 Temperature: 1.250000 Total energy: -624.519186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.519186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519186 (E_RNA) where: Base-Base interactions energy: -339.087 where: short stacking energy: -180.662 Base-Backbone interact. energy: 1.303 local terms energy: -196.735533 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: -90.000 (S_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: 458 Temperature: 1.300000 Total energy: -570.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954804 (E_RNA) where: Base-Base interactions energy: -286.732 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.569 local terms energy: -189.653596 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -561.690931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.690931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.490931 (E_RNA) where: Base-Base interactions energy: -282.538 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.648 local terms energy: -190.305234 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -993.000215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.000215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.200215 (E_RNA) where: Base-Base interactions energy: -619.022 where: short stacking energy: -249.768 Base-Backbone interact. energy: -0.110 local terms energy: -282.068651 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -985.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.607085 (E_RNA) where: Base-Base interactions energy: -605.922 where: short stacking energy: -267.289 Base-Backbone interact. energy: 2.215 local terms energy: -287.900350 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: -93.600 (S_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: 459 Temperature: 1.000000 Total energy: -933.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.878201 (E_RNA) where: Base-Base interactions energy: -576.864 where: short stacking energy: -236.611 Base-Backbone interact. energy: 0.557 local terms energy: -263.571647 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -846.855249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.855249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.855249 (E_RNA) where: Base-Base interactions energy: -522.245 where: short stacking energy: -214.044 Base-Backbone interact. energy: 0.906 local terms energy: -235.516221 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: -90.000 (S_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: 459 Temperature: 1.100000 Total energy: -802.470096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.470096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.470096 (E_RNA) where: Base-Base interactions energy: -480.522 where: short stacking energy: -219.555 Base-Backbone interact. energy: -1.088 local terms energy: -230.859500 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -758.059783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.459783 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -185.985 Base-Backbone interact. energy: -1.095 local terms energy: -230.486641 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -620.273979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.273979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473979 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -143.028 Base-Backbone interact. energy: 0.425 local terms energy: -211.644304 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: -91.800 (S_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: 459 Temperature: 1.250000 Total energy: -589.840214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.840214 (E_RNA) where: Base-Base interactions energy: -320.327 where: short stacking energy: -149.737 Base-Backbone interact. energy: 0.052 local terms energy: -179.565386 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: -90.000 (S_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: 459 Temperature: 1.300000 Total energy: -535.398712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.998712 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -109.189 Base-Backbone interact. energy: 1.748 local terms energy: -188.276492 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -560.836070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.036070 (E_RNA) where: Base-Base interactions energy: -283.154 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.049 local terms energy: -185.832842 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: -91.800 (S_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: 460 Temperature: 0.900000 Total energy: -996.642611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.642611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.042611 (E_RNA) where: Base-Base interactions energy: -605.902 where: short stacking energy: -256.743 Base-Backbone interact. energy: 0.958 local terms energy: -298.098468 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -82.437 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -955.159794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.159794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.359794 (E_RNA) where: Base-Base interactions energy: -613.468 where: short stacking energy: -237.821 Base-Backbone interact. energy: -2.632 local terms energy: -247.259868 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: -91.800 (S_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: 460 Temperature: 1.000000 Total energy: -934.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.863487 (E_RNA) where: Base-Base interactions energy: -572.714 where: short stacking energy: -240.749 Base-Backbone interact. energy: 0.450 local terms energy: -270.599250 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -871.335386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.335386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.335386 (E_RNA) where: Base-Base interactions energy: -523.060 where: short stacking energy: -213.324 Base-Backbone interact. energy: 3.956 local terms energy: -262.231601 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -798.585888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.585888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.385888 (E_RNA) where: Base-Base interactions energy: -461.805 where: short stacking energy: -200.594 Base-Backbone interact. energy: -0.911 local terms energy: -247.669626 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: -88.200 (S_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: 460 Temperature: 1.150000 Total energy: -791.022073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.022073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.222073 (E_RNA) where: Base-Base interactions energy: -467.345 where: short stacking energy: -210.167 Base-Backbone interact. energy: -2.557 local terms energy: -229.319249 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: -91.800 (S_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: 460 Temperature: 1.200000 Total energy: -627.136343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136343 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -148.735 Base-Backbone interact. energy: -1.843 local terms energy: -191.588719 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -650.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327687 (E_RNA) where: Base-Base interactions energy: -337.366 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.762 local terms energy: -219.199192 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -592.429849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.429849 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.844 local terms energy: -193.202046 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: -90.000 (S_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: 460 Temperature: 1.350000 Total energy: -526.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.895741 (E_RNA) where: Base-Base interactions energy: -283.029 where: short stacking energy: -117.190 Base-Backbone interact. energy: 2.234 local terms energy: -161.101297 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: -84.600 (S_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: 461 Temperature: 0.900000 Total energy: -995.943504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.943504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.343504 (E_RNA) where: Base-Base interactions energy: -605.335 where: short stacking energy: -273.879 Base-Backbone interact. energy: -1.971 local terms energy: -295.037352 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -85.364 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -971.646320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.646320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.846320 (E_RNA) where: Base-Base interactions energy: -587.617 where: short stacking energy: -241.052 Base-Backbone interact. energy: -3.169 local terms energy: -289.061019 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: -91.800 (S_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: -910.470994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.470994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.870994 (E_RNA) where: Base-Base interactions energy: -550.463 where: short stacking energy: -232.436 Base-Backbone interact. energy: -0.967 local terms energy: -265.440769 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -853.651401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.651401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.051401 (E_RNA) where: Base-Base interactions energy: -529.727 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.167 local terms energy: -230.157211 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -757.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.917457 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -181.137 Base-Backbone interact. energy: 1.296 local terms energy: -213.540096 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -88.200 (S_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: 461 Temperature: 1.150000 Total energy: -806.547486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.547486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.547486 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -213.029 Base-Backbone interact. energy: 0.200 local terms energy: -240.164133 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: -90.000 (S_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: 461 Temperature: 1.200000 Total energy: -617.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333558 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -140.889 Base-Backbone interact. energy: -1.167 local terms energy: -200.879063 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -646.242641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.242641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442641 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.301 local terms energy: -216.723896 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -573.476334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.676334 (E_RNA) where: Base-Base interactions energy: -304.789 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.674 local terms energy: -176.212751 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: -91.800 (S_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: 461 Temperature: 1.350000 Total energy: -515.079776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879776 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -106.358 Base-Backbone interact. energy: -1.435 local terms energy: -165.617658 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: -79.200 (S_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: 462 Temperature: 0.900000 Total energy: -1001.454318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.454318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.454318 (E_RNA) where: Base-Base interactions energy: -623.008 where: short stacking energy: -246.825 Base-Backbone interact. energy: -2.062 local terms energy: -286.384664 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -981.938685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.938685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.338685 (E_RNA) where: Base-Base interactions energy: -600.321 where: short stacking energy: -245.570 Base-Backbone interact. energy: -2.366 local terms energy: -285.652402 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: -93.600 (S_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: 462 Temperature: 1.000000 Total energy: -929.716115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.716115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.916115 (E_RNA) where: Base-Base interactions energy: -567.568 where: short stacking energy: -246.690 Base-Backbone interact. energy: -2.266 local terms energy: -268.082833 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -73.531 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -854.414076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.414076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.614076 (E_RNA) where: Base-Base interactions energy: -506.924 where: short stacking energy: -253.521 Base-Backbone interact. energy: 1.560 local terms energy: -257.250134 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: -91.800 (S_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: 462 Temperature: 1.100000 Total energy: -812.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.432558 (E_RNA) where: Base-Base interactions energy: -459.496 where: short stacking energy: -217.641 Base-Backbone interact. energy: -0.051 local terms energy: -266.885429 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -745.930316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.930316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.330316 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -187.624 Base-Backbone interact. energy: -1.728 local terms energy: -221.049816 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -93.600 (S_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: 462 Temperature: 1.200000 Total energy: -625.651861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.651861 (E_RNA) where: Base-Base interactions energy: -339.288 where: short stacking energy: -154.512 Base-Backbone interact. energy: 0.457 local terms energy: -196.820584 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -631.731760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.731760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.531760 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.135 local terms energy: -212.871623 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -577.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746893 (E_RNA) where: Base-Base interactions energy: -302.506 where: short stacking energy: -133.191 Base-Backbone interact. energy: 2.875 local terms energy: -188.115885 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: -90.000 (S_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: 462 Temperature: 1.350000 Total energy: -526.500276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.700276 (E_RNA) where: Base-Base interactions energy: -270.247 where: short stacking energy: -102.257 Base-Backbone interact. energy: -1.787 local terms energy: -162.667072 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: -91.800 (S_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: 463 Temperature: 0.900000 Total energy: -1006.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.060536 (E_RNA) where: Base-Base interactions energy: -622.546 where: short stacking energy: -258.264 Base-Backbone interact. energy: -0.039 local terms energy: -290.475012 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -949.537957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.537957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.737957 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -247.977 Base-Backbone interact. energy: 0.887 local terms energy: -264.802384 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -933.468778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.468778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.468778 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -231.349 Base-Backbone interact. energy: -1.643 local terms energy: -280.614458 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -878.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.513568 (E_RNA) where: Base-Base interactions energy: -533.272 where: short stacking energy: -231.477 Base-Backbone interact. energy: 0.075 local terms energy: -255.317309 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: -90.000 (S_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: 463 Temperature: 1.100000 Total energy: -796.140120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.140120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.940120 (E_RNA) where: Base-Base interactions energy: -463.416 where: short stacking energy: -186.237 Base-Backbone interact. energy: 3.175 local terms energy: -247.699207 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -731.777205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.777205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.177205 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -182.154 Base-Backbone interact. energy: -2.300 local terms energy: -228.632581 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -93.600 (S_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: 463 Temperature: 1.200000 Total energy: -656.714836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714836 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -151.401 Base-Backbone interact. energy: 1.249 local terms energy: -230.867805 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -597.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298989 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.609 local terms energy: -196.131154 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -572.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.640740 (E_RNA) where: Base-Base interactions energy: -290.647 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.989 local terms energy: -194.004697 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: -86.400 (S_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: 463 Temperature: 1.350000 Total energy: -538.362780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.962780 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.688 local terms energy: -182.659908 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: -86.400 (S_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: 464 Temperature: 0.900000 Total energy: -988.715393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.715393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.115393 (E_RNA) where: Base-Base interactions energy: -604.172 where: short stacking energy: -244.401 Base-Backbone interact. energy: -1.340 local terms energy: -289.603473 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -946.333597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.333597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.733597 (E_RNA) where: Base-Base interactions energy: -590.801 where: short stacking energy: -236.447 Base-Backbone interact. energy: -2.807 local terms energy: -259.126093 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: -93.600 (S_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: -933.962664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.962664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.962664 (E_RNA) where: Base-Base interactions energy: -554.677 where: short stacking energy: -229.714 Base-Backbone interact. energy: -1.018 local terms energy: -288.268279 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -877.919048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.919048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.319048 (E_RNA) where: Base-Base interactions energy: -532.065 where: short stacking energy: -226.544 Base-Backbone interact. energy: 0.776 local terms energy: -253.029899 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: -93.600 (S_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: 464 Temperature: 1.100000 Total energy: -819.120923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.120923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.320923 (E_RNA) where: Base-Base interactions energy: -465.763 where: short stacking energy: -201.277 Base-Backbone interact. energy: -2.938 local terms energy: -258.619846 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -723.635795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.635795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835795 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -179.836 Base-Backbone interact. energy: 5.327 local terms energy: -232.511313 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: -91.800 (S_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: 464 Temperature: 1.200000 Total energy: -614.305256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.305256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505256 (E_RNA) where: Base-Base interactions energy: -331.588 where: short stacking energy: -144.213 Base-Backbone interact. energy: -1.142 local terms energy: -189.774882 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -586.946722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146722 (E_RNA) where: Base-Base interactions energy: -310.465 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.772 local terms energy: -183.909685 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -576.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739652 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.767 local terms energy: -194.735934 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: -91.800 (S_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: 464 Temperature: 1.350000 Total energy: -523.517831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.317831 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -119.491 Base-Backbone interact. energy: -1.043 local terms energy: -188.842450 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: -79.200 (S_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: 465 Temperature: 0.900000 Total energy: -1007.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.123082 (E_RNA) where: Base-Base interactions energy: -638.484 where: short stacking energy: -248.628 Base-Backbone interact. energy: -0.557 local terms energy: -277.082384 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -76.259 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -972.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.275343 (E_RNA) where: Base-Base interactions energy: -595.625 where: short stacking energy: -261.623 Base-Backbone interact. energy: -2.037 local terms energy: -282.613049 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -75.913 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -960.990955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.990955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.390955 (E_RNA) where: Base-Base interactions energy: -605.097 where: short stacking energy: -225.228 Base-Backbone interact. energy: -1.523 local terms energy: -260.771247 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -866.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.941813 (E_RNA) where: Base-Base interactions energy: -514.805 where: short stacking energy: -229.848 Base-Backbone interact. energy: -0.427 local terms energy: -257.710172 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: -93.600 (S_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: 465 Temperature: 1.100000 Total energy: -830.991504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.991504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.191504 (E_RNA) where: Base-Base interactions energy: -481.504 where: short stacking energy: -212.127 Base-Backbone interact. energy: -0.771 local terms energy: -256.915996 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -738.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.898950 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.847 local terms energy: -234.980146 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: -91.800 (S_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: 465 Temperature: 1.200000 Total energy: -613.138361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.138361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.538361 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -148.151 Base-Backbone interact. energy: -1.388 local terms energy: -202.590913 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: -93.600 (S_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: -623.609344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.609344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.609344 (E_RNA) where: Base-Base interactions energy: -349.718 where: short stacking energy: -151.935 Base-Backbone interact. energy: -1.262 local terms energy: -182.629189 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: -90.000 (S_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: 465 Temperature: 1.300000 Total energy: -585.505184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505184 (E_RNA) where: Base-Base interactions energy: -305.207 where: short stacking energy: -143.732 Base-Backbone interact. energy: -1.367 local terms energy: -188.931128 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: -90.000 (S_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: 465 Temperature: 1.350000 Total energy: -510.801004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.801004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.001004 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -130.219 Base-Backbone interact. energy: 0.137 local terms energy: -178.498677 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: -73.800 (S_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: 466 Temperature: 0.900000 Total energy: -988.443709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.443709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.643709 (E_RNA) where: Base-Base interactions energy: -608.586 where: short stacking energy: -238.129 Base-Backbone interact. energy: -2.213 local terms energy: -285.844933 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -954.084996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.084996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.484996 (E_RNA) where: Base-Base interactions energy: -586.505 where: short stacking energy: -238.780 Base-Backbone interact. energy: -1.323 local terms energy: -272.656110 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -965.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.572453 (E_RNA) where: Base-Base interactions energy: -606.406 where: short stacking energy: -236.476 Base-Backbone interact. energy: 1.897 local terms energy: -269.064046 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -91.800 (S_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: 466 Temperature: 1.050000 Total energy: -859.576074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.576074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.976074 (E_RNA) where: Base-Base interactions energy: -493.786 where: short stacking energy: -239.280 Base-Backbone interact. energy: 0.266 local terms energy: -272.455825 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: -93.600 (S_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: 466 Temperature: 1.100000 Total energy: -837.307739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.307739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.707739 (E_RNA) where: Base-Base interactions energy: -480.197 where: short stacking energy: -197.226 Base-Backbone interact. energy: -1.104 local terms energy: -262.406892 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -759.596049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.596049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.996049 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -196.256 Base-Backbone interact. energy: -1.222 local terms energy: -227.245652 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -93.600 (S_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: -637.817316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.817316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817316 (E_RNA) where: Base-Base interactions energy: -335.670 where: short stacking energy: -171.979 Base-Backbone interact. energy: -1.126 local terms energy: -211.021868 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -90.000 (S_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: 466 Temperature: 1.250000 Total energy: -609.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175949 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -145.565 Base-Backbone interact. energy: -1.781 local terms energy: -199.140874 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -607.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326947 (E_RNA) where: Base-Base interactions energy: -320.841 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.591 local terms energy: -193.895175 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: -91.800 (S_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: 466 Temperature: 1.350000 Total energy: -484.527022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.527022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.527022 (E_RNA) where: Base-Base interactions energy: -243.728 where: short stacking energy: -111.020 Base-Backbone interact. energy: -1.286 local terms energy: -167.513436 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: -72.000 (S_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: 467 Temperature: 0.900000 Total energy: -978.682479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.682479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.082479 (E_RNA) where: Base-Base interactions energy: -603.147 where: short stacking energy: -248.378 Base-Backbone interact. energy: -1.134 local terms energy: -280.801679 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -996.611235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.611235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.011235 (E_RNA) where: Base-Base interactions energy: -621.602 where: short stacking energy: -240.540 Base-Backbone interact. energy: -0.409 local terms energy: -281.000357 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -914.416444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.416444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.816444 (E_RNA) where: Base-Base interactions energy: -553.674 where: short stacking energy: -225.324 Base-Backbone interact. energy: 1.965 local terms energy: -269.107128 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -855.508371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.308371 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -232.364 Base-Backbone interact. energy: -1.912 local terms energy: -257.964527 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: -88.200 (S_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: 467 Temperature: 1.100000 Total energy: -803.762132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.762132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.162132 (E_RNA) where: Base-Base interactions energy: -465.224 where: short stacking energy: -183.193 Base-Backbone interact. energy: -0.682 local terms energy: -244.255314 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -752.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.432249 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.647 local terms energy: -229.645345 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: -90.000 (S_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: -619.119391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.119391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519391 (E_RNA) where: Base-Base interactions energy: -331.812 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.663 local terms energy: -193.044805 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -606.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729970 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.389 local terms energy: -195.395819 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: -93.600 (S_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: 467 Temperature: 1.300000 Total energy: -562.938518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.338518 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.815 local terms energy: -184.215082 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: -93.600 (S_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: 467 Temperature: 1.350000 Total energy: -512.265298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.865298 (E_RNA) where: Base-Base interactions energy: -261.071 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.015 local terms energy: -173.779170 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1010.854063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.854063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.054063 (E_RNA) where: Base-Base interactions energy: -628.257 where: short stacking energy: -252.475 Base-Backbone interact. energy: -2.498 local terms energy: -288.299066 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -972.643670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.643670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.043670 (E_RNA) where: Base-Base interactions energy: -600.574 where: short stacking energy: -240.035 Base-Backbone interact. energy: -0.412 local terms energy: -278.057326 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -921.175935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.175935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.575935 (E_RNA) where: Base-Base interactions energy: -556.014 where: short stacking energy: -222.634 Base-Backbone interact. energy: -1.209 local terms energy: -270.353029 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -873.379892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.379892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.779892 (E_RNA) where: Base-Base interactions energy: -526.700 where: short stacking energy: -228.451 Base-Backbone interact. energy: -0.353 local terms energy: -252.726713 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -741.899937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.899937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899937 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -193.776 Base-Backbone interact. energy: 1.518 local terms energy: -217.117988 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: -90.000 (S_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: 468 Temperature: 1.150000 Total energy: -792.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.644602 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -200.664 Base-Backbone interact. energy: -0.182 local terms energy: -230.334712 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -638.786625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.786625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186625 (E_RNA) where: Base-Base interactions energy: -347.997 where: short stacking energy: -165.567 Base-Backbone interact. energy: 5.119 local terms energy: -202.309221 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -607.424588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.824588 (E_RNA) where: Base-Base interactions energy: -310.510 where: short stacking energy: -148.837 Base-Backbone interact. energy: 0.633 local terms energy: -203.947552 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: -93.600 (S_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: 468 Temperature: 1.300000 Total energy: -580.534079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734079 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.509 local terms energy: -188.693749 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: -91.800 (S_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: 468 Temperature: 1.350000 Total energy: -508.820273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.820273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.820273 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -112.926 Base-Backbone interact. energy: 0.854 local terms energy: -178.744431 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -989.793432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.793432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.193432 (E_RNA) where: Base-Base interactions energy: -625.244 where: short stacking energy: -236.510 Base-Backbone interact. energy: -1.138 local terms energy: -269.811430 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -986.472195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.472195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.672195 (E_RNA) where: Base-Base interactions energy: -611.201 where: short stacking energy: -259.660 Base-Backbone interact. energy: -1.997 local terms energy: -281.474203 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: -91.800 (S_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: 469 Temperature: 1.000000 Total energy: -896.286076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.286076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.486076 (E_RNA) where: Base-Base interactions energy: -548.628 where: short stacking energy: -228.189 Base-Backbone interact. energy: 2.132 local terms energy: -257.990913 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -91.800 (S_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: 469 Temperature: 1.050000 Total energy: -877.962431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.962431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.362431 (E_RNA) where: Base-Base interactions energy: -535.915 where: short stacking energy: -223.960 Base-Backbone interact. energy: 0.922 local terms energy: -249.369992 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -760.057855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.057855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.257855 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.628 local terms energy: -240.141392 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: -91.800 (S_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: 469 Temperature: 1.150000 Total energy: -790.241054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.241054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.641054 (E_RNA) where: Base-Base interactions energy: -454.518 where: short stacking energy: -178.376 Base-Backbone interact. energy: -1.621 local terms energy: -240.501931 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: -93.600 (S_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: 469 Temperature: 1.200000 Total energy: -641.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954714 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -137.258 Base-Backbone interact. energy: -1.624 local terms energy: -207.735021 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: -90.000 (S_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: 469 Temperature: 1.250000 Total energy: -635.485226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685226 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -169.143 Base-Backbone interact. energy: -1.554 local terms energy: -187.379919 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -579.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839120 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -136.088 Base-Backbone interact. energy: 0.367 local terms energy: -180.682473 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: -91.800 (S_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: 469 Temperature: 1.350000 Total energy: -501.540826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540826 (E_RNA) where: Base-Base interactions energy: -253.662 where: short stacking energy: -119.732 Base-Backbone interact. energy: 0.793 local terms energy: -176.671744 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: -72.000 (S_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: 470 Temperature: 0.900000 Total energy: -996.127512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.527512 (E_RNA) where: Base-Base interactions energy: -612.265 where: short stacking energy: -256.789 Base-Backbone interact. energy: -2.467 local terms energy: -287.794973 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -971.407180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.407180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.607180 (E_RNA) where: Base-Base interactions energy: -617.251 where: short stacking energy: -243.289 Base-Backbone interact. energy: -2.326 local terms energy: -260.030851 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -886.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.980918 (E_RNA) where: Base-Base interactions energy: -531.645 where: short stacking energy: -221.175 Base-Backbone interact. energy: -0.736 local terms energy: -260.599662 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -894.659152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.659152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.059152 (E_RNA) where: Base-Base interactions energy: -531.911 where: short stacking energy: -225.695 Base-Backbone interact. energy: -0.731 local terms energy: -268.417353 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -795.187463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.187463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.587463 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -203.456 Base-Backbone interact. energy: -1.416 local terms energy: -240.638612 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -93.600 (S_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: 470 Temperature: 1.150000 Total energy: -814.182586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.182586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582586 (E_RNA) where: Base-Base interactions energy: -488.476 where: short stacking energy: -212.285 Base-Backbone interact. energy: -0.710 local terms energy: -231.396671 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: -93.600 (S_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: 470 Temperature: 1.200000 Total energy: -642.961232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361232 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -163.907 Base-Backbone interact. energy: 2.120 local terms energy: -216.366190 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -668.272798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.272798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472798 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -159.362 Base-Backbone interact. energy: -3.067 local terms energy: -209.475657 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: -82.800 (S_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: 470 Temperature: 1.300000 Total energy: -519.651722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.651722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.651722 (E_RNA) where: Base-Base interactions energy: -264.144 where: short stacking energy: -124.976 Base-Backbone interact. energy: 0.613 local terms energy: -184.121180 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: -72.000 (S_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: 470 Temperature: 1.350000 Total energy: -573.587087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787087 (E_RNA) where: Base-Base interactions energy: -302.601 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.816 local terms energy: -178.370285 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: -91.800 (S_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: 471 Temperature: 0.900000 Total energy: -992.554349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.554349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.754349 (E_RNA) where: Base-Base interactions energy: -630.902 where: short stacking energy: -246.547 Base-Backbone interact. energy: -1.397 local terms energy: -268.454775 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -987.884905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.884905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.284905 (E_RNA) where: Base-Base interactions energy: -611.934 where: short stacking energy: -267.033 Base-Backbone interact. energy: -1.296 local terms energy: -281.055554 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -900.865051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.865051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.265051 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -243.022 Base-Backbone interact. energy: -0.738 local terms energy: -257.585497 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -890.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.932361 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -237.562 Base-Backbone interact. energy: -1.292 local terms energy: -263.160015 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -810.527265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.527265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.927265 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -208.158 Base-Backbone interact. energy: 1.290 local terms energy: -245.973929 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: -93.600 (S_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: 471 Temperature: 1.150000 Total energy: -790.098860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.098860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.298860 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -180.731 Base-Backbone interact. energy: -0.602 local terms energy: -242.744035 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -657.136713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.136713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336713 (E_RNA) where: Base-Base interactions energy: -359.898 where: short stacking energy: -165.305 Base-Backbone interact. energy: 1.403 local terms energy: -206.841818 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -654.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079200 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -162.256 Base-Backbone interact. energy: -1.183 local terms energy: -200.743857 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: -91.800 (S_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: 471 Temperature: 1.300000 Total energy: -527.851982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851982 (E_RNA) where: Base-Base interactions energy: -284.949 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.902 local terms energy: -170.001113 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: -72.000 (S_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: 471 Temperature: 1.350000 Total energy: -582.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181374 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -142.146 Base-Backbone interact. energy: 0.798 local terms energy: -176.998526 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -999.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.902758 (E_RNA) where: Base-Base interactions energy: -624.039 where: short stacking energy: -249.696 Base-Backbone interact. energy: -1.856 local terms energy: -282.008318 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -951.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.719734 (E_RNA) where: Base-Base interactions energy: -591.317 where: short stacking energy: -238.553 Base-Backbone interact. energy: -2.020 local terms energy: -266.382059 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: -91.800 (S_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: 472 Temperature: 1.000000 Total energy: -913.045145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.045145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.845145 (E_RNA) where: Base-Base interactions energy: -559.860 where: short stacking energy: -219.945 Base-Backbone interact. energy: -2.067 local terms energy: -262.918373 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -884.549147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.549147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.949147 (E_RNA) where: Base-Base interactions energy: -544.892 where: short stacking energy: -228.963 Base-Backbone interact. energy: -1.872 local terms energy: -244.185357 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -755.167776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.167776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.567776 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.382 local terms energy: -239.316448 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: -93.600 (S_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: 472 Temperature: 1.150000 Total energy: -786.692094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.692094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092094 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -190.125 Base-Backbone interact. energy: -0.871 local terms energy: -234.242408 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -725.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.054982 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -167.076 Base-Backbone interact. energy: 0.343 local terms energy: -209.893979 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: -91.800 (S_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: 472 Temperature: 1.250000 Total energy: -597.154604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554604 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.367 local terms energy: -185.624496 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -598.200861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200861 (E_RNA) where: Base-Base interactions energy: -329.198 where: short stacking energy: -147.176 Base-Backbone interact. energy: 2.392 local terms energy: -181.394870 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: -90.000 (S_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: 472 Temperature: 1.350000 Total energy: -497.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.904950 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -105.260 Base-Backbone interact. energy: 1.481 local terms energy: -166.745448 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1009.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.701893 (E_RNA) where: Base-Base interactions energy: -645.468 where: short stacking energy: -270.090 Base-Backbone interact. energy: -3.828 local terms energy: -266.405608 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -962.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.751317 (E_RNA) where: Base-Base interactions energy: -603.999 where: short stacking energy: -245.905 Base-Backbone interact. energy: 0.832 local terms energy: -265.584273 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -93.600 (S_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: 473 Temperature: 1.000000 Total energy: -928.361477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.361477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.761477 (E_RNA) where: Base-Base interactions energy: -562.126 where: short stacking energy: -219.169 Base-Backbone interact. energy: -0.414 local terms energy: -272.221662 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -899.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.066890 (E_RNA) where: Base-Base interactions energy: -539.144 where: short stacking energy: -236.895 Base-Backbone interact. energy: 2.412 local terms energy: -272.334990 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -773.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.968814 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -190.318 Base-Backbone interact. energy: 0.779 local terms energy: -232.952511 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -767.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.836770 (E_RNA) where: Base-Base interactions energy: -448.934 where: short stacking energy: -178.613 Base-Backbone interact. energy: -1.219 local terms energy: -223.683333 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -721.915857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.915857 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -184.998 Base-Backbone interact. energy: -0.750 local terms energy: -222.939740 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -607.124985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524985 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -138.028 Base-Backbone interact. energy: -1.556 local terms energy: -203.906500 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: -93.600 (S_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: 473 Temperature: 1.300000 Total energy: -581.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708660 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.497 local terms energy: -198.825336 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: -91.800 (S_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: 473 Temperature: 1.350000 Total energy: -502.651683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.651683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.251683 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.822 local terms energy: -170.454564 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -999.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.223871 (E_RNA) where: Base-Base interactions energy: -626.227 where: short stacking energy: -241.373 Base-Backbone interact. energy: -2.492 local terms energy: -277.504099 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -982.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.912198 (E_RNA) where: Base-Base interactions energy: -606.186 where: short stacking energy: -247.189 Base-Backbone interact. energy: -1.359 local terms energy: -281.367253 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -890.100600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.100600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.500600 (E_RNA) where: Base-Base interactions energy: -535.420 where: short stacking energy: -235.935 Base-Backbone interact. energy: -0.884 local terms energy: -260.196704 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -916.932727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.932727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.332727 (E_RNA) where: Base-Base interactions energy: -557.210 where: short stacking energy: -232.873 Base-Backbone interact. energy: 0.126 local terms energy: -266.248813 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -780.995570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.995570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.195570 (E_RNA) where: Base-Base interactions energy: -458.929 where: short stacking energy: -211.059 Base-Backbone interact. energy: -2.059 local terms energy: -228.208145 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -768.852402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.852402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.252402 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.836 local terms energy: -236.540027 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: -93.600 (S_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: 474 Temperature: 1.200000 Total energy: -709.163849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.163849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563849 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -165.506 Base-Backbone interact. energy: 1.472 local terms energy: -209.058170 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -629.172476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.172476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372476 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -136.817 Base-Backbone interact. energy: 0.437 local terms energy: -210.418545 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: -91.800 (S_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: 474 Temperature: 1.300000 Total energy: -521.018011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018011 (E_RNA) where: Base-Base interactions energy: -274.035 where: short stacking energy: -129.549 Base-Backbone interact. energy: 1.851 local terms energy: -176.834065 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: -72.000 (S_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: 474 Temperature: 1.350000 Total energy: -565.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.605311 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.431 local terms energy: -191.532523 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -998.101646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.101646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.501646 (E_RNA) where: Base-Base interactions energy: -629.784 where: short stacking energy: -251.530 Base-Backbone interact. energy: -3.600 local terms energy: -271.117693 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -933.466083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.466083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.666083 (E_RNA) where: Base-Base interactions energy: -555.789 where: short stacking energy: -231.546 Base-Backbone interact. energy: -0.710 local terms energy: -285.166899 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: -91.800 (S_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: 475 Temperature: 1.000000 Total energy: -961.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.678276 (E_RNA) where: Base-Base interactions energy: -618.019 where: short stacking energy: -244.359 Base-Backbone interact. energy: -1.150 local terms energy: -254.509085 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: -88.200 (S_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: 475 Temperature: 1.050000 Total energy: -894.922885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.922885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.322885 (E_RNA) where: Base-Base interactions energy: -540.510 where: short stacking energy: -228.996 Base-Backbone interact. energy: -3.320 local terms energy: -257.493123 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -795.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.678698 (E_RNA) where: Base-Base interactions energy: -451.844 where: short stacking energy: -190.999 Base-Backbone interact. energy: -0.757 local terms energy: -249.077380 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: -93.600 (S_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: -819.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.319873 (E_RNA) where: Base-Base interactions energy: -472.998 where: short stacking energy: -186.303 Base-Backbone interact. energy: -0.267 local terms energy: -253.055550 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: -93.600 (S_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: -732.308627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.508627 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -175.949 Base-Backbone interact. energy: -1.082 local terms energy: -221.127936 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -658.174125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.174125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374125 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -168.932 Base-Backbone interact. energy: -1.434 local terms energy: -190.896765 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: -91.800 (S_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: 475 Temperature: 1.300000 Total energy: -488.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130616 (E_RNA) where: Base-Base interactions energy: -238.160 where: short stacking energy: -111.296 Base-Backbone interact. energy: 1.792 local terms energy: -181.762394 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: -70.200 (S_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: 475 Temperature: 1.350000 Total energy: -539.696528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.096528 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.912 local terms energy: -175.631304 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -992.492304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.492304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.892304 (E_RNA) where: Base-Base interactions energy: -623.063 where: short stacking energy: -237.460 Base-Backbone interact. energy: -3.152 local terms energy: -272.677684 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -981.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.424751 (E_RNA) where: Base-Base interactions energy: -609.944 where: short stacking energy: -237.298 Base-Backbone interact. energy: 0.299 local terms energy: -277.779301 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -957.444086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.444086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.844086 (E_RNA) where: Base-Base interactions energy: -604.701 where: short stacking energy: -233.070 Base-Backbone interact. energy: -1.560 local terms energy: -257.582496 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -867.601844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.601844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.601844 (E_RNA) where: Base-Base interactions energy: -522.518 where: short stacking energy: -218.866 Base-Backbone interact. energy: 0.445 local terms energy: -255.529050 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: -90.000 (S_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: 476 Temperature: 1.100000 Total energy: -851.705334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.705334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.105334 (E_RNA) where: Base-Base interactions energy: -503.052 where: short stacking energy: -213.248 Base-Backbone interact. energy: -1.794 local terms energy: -253.259847 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -774.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.095343 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -187.508 Base-Backbone interact. energy: -0.165 local terms energy: -245.793005 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -90.000 (S_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: -751.730436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.730436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.730436 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -187.304 Base-Backbone interact. energy: -0.695 local terms energy: -236.095231 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -671.749333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149333 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.818 local terms energy: -213.452391 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: -93.600 (S_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: 476 Temperature: 1.300000 Total energy: -582.159712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.159712 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.436 local terms energy: -197.630865 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: -90.000 (S_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: 476 Temperature: 1.350000 Total energy: -463.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.034676 (E_RNA) where: Base-Base interactions energy: -222.826 where: short stacking energy: -105.401 Base-Backbone interact. energy: -0.776 local terms energy: -167.433470 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1008.383347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.383347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.783347 (E_RNA) where: Base-Base interactions energy: -630.034 where: short stacking energy: -240.384 Base-Backbone interact. energy: -1.605 local terms energy: -283.144257 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -972.434516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.434516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.634516 (E_RNA) where: Base-Base interactions energy: -595.620 where: short stacking energy: -248.692 Base-Backbone interact. energy: -3.188 local terms energy: -281.825852 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -936.502649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.502649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.902649 (E_RNA) where: Base-Base interactions energy: -571.721 where: short stacking energy: -235.592 Base-Backbone interact. energy: -2.617 local terms energy: -268.565394 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -871.619464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.619464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.019464 (E_RNA) where: Base-Base interactions energy: -535.483 where: short stacking energy: -211.936 Base-Backbone interact. energy: -1.918 local terms energy: -240.618202 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: -93.600 (S_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: 477 Temperature: 1.100000 Total energy: -848.393586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.393586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.793586 (E_RNA) where: Base-Base interactions energy: -510.049 where: short stacking energy: -208.248 Base-Backbone interact. energy: -0.077 local terms energy: -244.667158 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -748.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.266940 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.491 local terms energy: -230.322359 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: -93.600 (S_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: -687.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632420 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -158.716 Base-Backbone interact. energy: 0.591 local terms energy: -212.672637 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -594.302922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702922 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -121.159 Base-Backbone interact. energy: 0.007 local terms energy: -197.595631 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: -93.600 (S_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: 477 Temperature: 1.300000 Total energy: -578.226303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426303 (E_RNA) where: Base-Base interactions energy: -293.843 where: short stacking energy: -151.898 Base-Backbone interact. energy: 0.955 local terms energy: -193.538283 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: -91.800 (S_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: 477 Temperature: 1.350000 Total energy: -524.737721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.137721 (E_RNA) where: Base-Base interactions energy: -273.540 where: short stacking energy: -124.898 Base-Backbone interact. energy: -1.585 local terms energy: -156.012351 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: -93.600 (S_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: 478 Temperature: 0.900000 Total energy: -987.407372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.407372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.807372 (E_RNA) where: Base-Base interactions energy: -606.508 where: short stacking energy: -256.456 Base-Backbone interact. energy: 0.981 local terms energy: -288.279743 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -976.092180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.092180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.492180 (E_RNA) where: Base-Base interactions energy: -600.274 where: short stacking energy: -249.881 Base-Backbone interact. energy: -2.267 local terms energy: -279.951246 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -67.989 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -927.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.807629 (E_RNA) where: Base-Base interactions energy: -551.405 where: short stacking energy: -237.940 Base-Backbone interact. energy: -2.311 local terms energy: -280.091219 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -871.349249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.349249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.549249 (E_RNA) where: Base-Base interactions energy: -526.404 where: short stacking energy: -234.301 Base-Backbone interact. energy: -2.562 local terms energy: -250.583519 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: -91.800 (S_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: 478 Temperature: 1.100000 Total energy: -845.048676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.048676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.248676 (E_RNA) where: Base-Base interactions energy: -514.258 where: short stacking energy: -200.187 Base-Backbone interact. energy: 0.203 local terms energy: -239.193141 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -738.275443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.275443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.675443 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -187.132 Base-Backbone interact. energy: 0.028 local terms energy: -222.591620 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -670.857068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.857068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057068 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -159.233 Base-Backbone interact. energy: -1.584 local terms energy: -202.175757 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -599.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176977 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.774 local terms energy: -177.962755 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: -91.800 (S_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: 478 Temperature: 1.300000 Total energy: -543.622718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.622718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222718 (E_RNA) where: Base-Base interactions energy: -271.341 where: short stacking energy: -112.199 Base-Backbone interact. energy: -1.065 local terms energy: -184.816941 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: -86.400 (S_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: 478 Temperature: 1.350000 Total energy: -568.818405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018405 (E_RNA) where: Base-Base interactions energy: -297.030 where: short stacking energy: -144.611 Base-Backbone interact. energy: -1.538 local terms energy: -178.450369 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: -91.800 (S_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: 479 Temperature: 0.900000 Total energy: -993.484765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.484765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.884765 (E_RNA) where: Base-Base interactions energy: -612.680 where: short stacking energy: -248.798 Base-Backbone interact. energy: -0.487 local terms energy: -286.717950 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -78.037 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -971.997256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.997256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.197256 (E_RNA) where: Base-Base interactions energy: -607.773 where: short stacking energy: -253.954 Base-Backbone interact. energy: -3.421 local terms energy: -269.003046 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -961.279238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.279238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.479238 (E_RNA) where: Base-Base interactions energy: -606.769 where: short stacking energy: -246.829 Base-Backbone interact. energy: -0.388 local terms energy: -262.322090 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -76.144 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -869.154970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.554970 (E_RNA) where: Base-Base interactions energy: -531.501 where: short stacking energy: -220.335 Base-Backbone interact. energy: 0.002 local terms energy: -244.055944 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -93.600 (S_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: 479 Temperature: 1.100000 Total energy: -850.925668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.325668 (E_RNA) where: Base-Base interactions energy: -497.282 where: short stacking energy: -220.590 Base-Backbone interact. energy: 1.196 local terms energy: -261.240160 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -725.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.835699 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -180.534 Base-Backbone interact. energy: 3.041 local terms energy: -219.409752 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: -91.800 (S_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: 479 Temperature: 1.200000 Total energy: -692.079479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.079479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279479 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -180.269 Base-Backbone interact. energy: 0.620 local terms energy: -193.976029 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -616.727406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.727406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.927406 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -158.707 Base-Backbone interact. energy: 1.917 local terms energy: -197.372184 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: -91.800 (S_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: 479 Temperature: 1.300000 Total energy: -570.428072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028072 (E_RNA) where: Base-Base interactions energy: -307.353 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.627 local terms energy: -176.047775 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: -86.400 (S_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: 479 Temperature: 1.350000 Total energy: -556.390519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590519 (E_RNA) where: Base-Base interactions energy: -300.800 where: short stacking energy: -128.309 Base-Backbone interact. energy: 0.157 local terms energy: -163.948071 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -974.508137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.508137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.508137 (E_RNA) where: Base-Base interactions energy: -610.742 where: short stacking energy: -232.254 Base-Backbone interact. energy: -1.686 local terms energy: -272.080025 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: -90.000 (S_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: 480 Temperature: 0.950000 Total energy: -974.281224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.281224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.681224 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -229.286 Base-Backbone interact. energy: -0.693 local terms energy: -280.644546 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -942.598787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.598787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.798787 (E_RNA) where: Base-Base interactions energy: -584.004 where: short stacking energy: -242.522 Base-Backbone interact. energy: -1.640 local terms energy: -265.154834 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -888.538131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.538131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.938131 (E_RNA) where: Base-Base interactions energy: -538.167 where: short stacking energy: -235.256 Base-Backbone interact. energy: -0.404 local terms energy: -256.367462 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: -93.600 (S_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: 480 Temperature: 1.100000 Total energy: -833.303167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.303167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.703167 (E_RNA) where: Base-Base interactions energy: -492.472 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.510 local terms energy: -246.720946 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -745.893309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.893309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.093309 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -188.455 Base-Backbone interact. energy: 0.554 local terms energy: -222.763436 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -748.345186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.345186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.345186 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -176.380 Base-Backbone interact. energy: -1.116 local terms energy: -217.658092 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -610.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949285 (E_RNA) where: Base-Base interactions energy: -318.828 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.843 local terms energy: -201.277784 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: -90.000 (S_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: 480 Temperature: 1.300000 Total energy: -588.494988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.494988 (E_RNA) where: Base-Base interactions energy: -308.381 where: short stacking energy: -143.679 Base-Backbone interact. energy: 0.907 local terms energy: -191.020975 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: -90.000 (S_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: 480 Temperature: 1.350000 Total energy: -559.909170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.509170 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -135.430 Base-Backbone interact. energy: 2.301 local terms energy: -170.370447 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -987.496789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.496789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.696789 (E_RNA) where: Base-Base interactions energy: -628.650 where: short stacking energy: -251.107 Base-Backbone interact. energy: -0.538 local terms energy: -266.509218 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -973.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.478637 (E_RNA) where: Base-Base interactions energy: -593.141 where: short stacking energy: -250.775 Base-Backbone interact. energy: -1.069 local terms energy: -287.269067 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -952.080963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.080963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.480963 (E_RNA) where: Base-Base interactions energy: -580.406 where: short stacking energy: -224.802 Base-Backbone interact. energy: -2.811 local terms energy: -275.263723 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -872.068706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.068706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.068706 (E_RNA) where: Base-Base interactions energy: -535.677 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.667 local terms energy: -245.724584 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -90.000 (S_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: 481 Temperature: 1.100000 Total energy: -854.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.618211 (E_RNA) where: Base-Base interactions energy: -508.135 where: short stacking energy: -229.963 Base-Backbone interact. energy: -1.243 local terms energy: -253.240354 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -748.367431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.367431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.567431 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -192.560 Base-Backbone interact. energy: -1.089 local terms energy: -226.842778 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -742.903219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.903219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.303219 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -187.832 Base-Backbone interact. energy: -0.953 local terms energy: -210.589911 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -676.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366852 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -165.692 Base-Backbone interact. energy: -1.271 local terms energy: -203.755819 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -91.800 (S_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: 481 Temperature: 1.300000 Total energy: -575.370237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170237 (E_RNA) where: Base-Base interactions energy: -297.817 where: short stacking energy: -139.611 Base-Backbone interact. energy: 0.187 local terms energy: -189.540470 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: -88.200 (S_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: 481 Temperature: 1.350000 Total energy: -564.586767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.786767 (E_RNA) where: Base-Base interactions energy: -287.462 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.859 local terms energy: -184.465751 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -986.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.270688 (E_RNA) where: Base-Base interactions energy: -617.559 where: short stacking energy: -263.723 Base-Backbone interact. energy: -0.351 local terms energy: -275.360545 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -969.981734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.981734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.781734 (E_RNA) where: Base-Base interactions energy: -602.501 where: short stacking energy: -256.475 Base-Backbone interact. energy: -1.459 local terms energy: -277.821942 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -913.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.156743 (E_RNA) where: Base-Base interactions energy: -573.771 where: short stacking energy: -234.293 Base-Backbone interact. energy: 0.549 local terms energy: -248.934945 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -882.940234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.940234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.140234 (E_RNA) where: Base-Base interactions energy: -528.891 where: short stacking energy: -225.625 Base-Backbone interact. energy: 0.089 local terms energy: -262.337929 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: -91.800 (S_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: 482 Temperature: 1.100000 Total energy: -864.654970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.654970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.654970 (E_RNA) where: Base-Base interactions energy: -537.082 where: short stacking energy: -201.204 Base-Backbone interact. energy: 1.352 local terms energy: -238.924514 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -714.267466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.267466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.467466 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -171.393 Base-Backbone interact. energy: -1.046 local terms energy: -231.110677 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -753.210296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.210296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.410296 (E_RNA) where: Base-Base interactions energy: -456.364 where: short stacking energy: -174.919 Base-Backbone interact. energy: 0.414 local terms energy: -205.459999 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -627.130538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.130538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130538 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.450 local terms energy: -190.519639 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: -90.000 (S_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: 482 Temperature: 1.300000 Total energy: -589.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.718054 (E_RNA) where: Base-Base interactions energy: -326.630 where: short stacking energy: -145.333 Base-Backbone interact. energy: 1.773 local terms energy: -172.861299 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: -91.800 (S_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: 482 Temperature: 1.350000 Total energy: -563.813636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.813636 (E_RNA) where: Base-Base interactions energy: -298.643 where: short stacking energy: -134.188 Base-Backbone interact. energy: -3.583 local terms energy: -171.587824 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -996.842826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.842826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.042826 (E_RNA) where: Base-Base interactions energy: -610.036 where: short stacking energy: -265.247 Base-Backbone interact. energy: -6.151 local terms energy: -288.855249 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -974.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.945558 (E_RNA) where: Base-Base interactions energy: -613.089 where: short stacking energy: -259.998 Base-Backbone interact. energy: 0.708 local terms energy: -268.564218 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -933.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.807542 (E_RNA) where: Base-Base interactions energy: -558.896 where: short stacking energy: -238.394 Base-Backbone interact. energy: -1.121 local terms energy: -279.790086 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -887.730671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.730671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130671 (E_RNA) where: Base-Base interactions energy: -529.182 where: short stacking energy: -216.234 Base-Backbone interact. energy: -1.483 local terms energy: -263.465457 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: -93.600 (S_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: 483 Temperature: 1.100000 Total energy: -880.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.568438 (E_RNA) where: Base-Base interactions energy: -526.132 where: short stacking energy: -234.799 Base-Backbone interact. energy: -0.891 local terms energy: -261.545248 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -739.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.865622 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.372 local terms energy: -231.740304 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -737.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.072437 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -190.152 Base-Backbone interact. energy: 3.325 local terms energy: -221.687606 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -627.307662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.307662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307662 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -146.785 Base-Backbone interact. energy: 0.946 local terms energy: -160.090258 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -606.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800559 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -151.476 Base-Backbone interact. energy: 2.885 local terms energy: -199.860244 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: -93.600 (S_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: 483 Temperature: 1.350000 Total energy: -544.871902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.871902 (E_RNA) where: Base-Base interactions energy: -268.772 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.798 local terms energy: -185.301377 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -984.338306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.338306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.738306 (E_RNA) where: Base-Base interactions energy: -616.990 where: short stacking energy: -253.335 Base-Backbone interact. energy: -1.054 local terms energy: -272.694430 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -976.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.398256 (E_RNA) where: Base-Base interactions energy: -598.092 where: short stacking energy: -261.372 Base-Backbone interact. energy: -0.924 local terms energy: -284.381938 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -911.686361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.686361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.686361 (E_RNA) where: Base-Base interactions energy: -554.288 where: short stacking energy: -223.595 Base-Backbone interact. energy: -1.618 local terms energy: -265.780411 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: -90.000 (S_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: 484 Temperature: 1.050000 Total energy: -908.552917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.552917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.752917 (E_RNA) where: Base-Base interactions energy: -563.487 where: short stacking energy: -214.372 Base-Backbone interact. energy: -1.217 local terms energy: -252.049656 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: -91.800 (S_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: 484 Temperature: 1.100000 Total energy: -872.728225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.728225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.128225 (E_RNA) where: Base-Base interactions energy: -533.023 where: short stacking energy: -218.826 Base-Backbone interact. energy: 1.578 local terms energy: -247.682788 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -749.897777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.897777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.297777 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -179.507 Base-Backbone interact. energy: -0.439 local terms energy: -216.889169 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -684.296939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.296939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496939 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.296 local terms energy: -225.363151 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -623.857823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.857823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.057823 (E_RNA) where: Base-Base interactions energy: -330.104 where: short stacking energy: -122.581 Base-Backbone interact. energy: 0.268 local terms energy: -202.222122 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -588.661681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861681 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.648 local terms energy: -211.982427 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: -82.800 (S_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: 484 Temperature: 1.350000 Total energy: -593.698678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898678 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.409 local terms energy: -186.373052 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1000.045456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.045456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.445456 (E_RNA) where: Base-Base interactions energy: -633.646 where: short stacking energy: -259.798 Base-Backbone interact. energy: -1.964 local terms energy: -270.834944 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -984.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.385227 (E_RNA) where: Base-Base interactions energy: -609.414 where: short stacking energy: -257.753 Base-Backbone interact. energy: 0.698 local terms energy: -283.669642 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -941.651158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.651158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.051158 (E_RNA) where: Base-Base interactions energy: -593.467 where: short stacking energy: -241.512 Base-Backbone interact. energy: -0.525 local terms energy: -254.059391 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -924.179590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.179590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.179590 (E_RNA) where: Base-Base interactions energy: -561.473 where: short stacking energy: -228.757 Base-Backbone interact. energy: -2.087 local terms energy: -270.619614 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: -90.000 (S_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: 485 Temperature: 1.100000 Total energy: -846.890879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.890879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.290879 (E_RNA) where: Base-Base interactions energy: -522.214 where: short stacking energy: -228.516 Base-Backbone interact. energy: 2.965 local terms energy: -234.042100 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -741.278029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.278029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.478029 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.443 local terms energy: -221.212969 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -645.943462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.943462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.143462 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -152.853 Base-Backbone interact. energy: -1.099 local terms energy: -212.033064 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -639.721393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.721393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721393 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.295 local terms energy: -200.887128 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: -90.000 (S_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: 485 Temperature: 1.300000 Total energy: -548.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.932373 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.554 local terms energy: -186.724581 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: -88.200 (S_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: 485 Temperature: 1.350000 Total energy: -586.083601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683601 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -132.905 Base-Backbone interact. energy: 0.464 local terms energy: -178.363738 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1008.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.438771 (E_RNA) where: Base-Base interactions energy: -626.894 where: short stacking energy: -262.026 Base-Backbone interact. energy: 5.352 local terms energy: -292.896915 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -976.876681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.876681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.276681 (E_RNA) where: Base-Base interactions energy: -603.986 where: short stacking energy: -255.924 Base-Backbone interact. energy: -1.951 local terms energy: -277.340594 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -930.203667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.203667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.403667 (E_RNA) where: Base-Base interactions energy: -566.273 where: short stacking energy: -234.386 Base-Backbone interact. energy: -0.854 local terms energy: -271.276637 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -91.800 (S_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: 486 Temperature: 1.050000 Total energy: -911.463866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.463866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.863866 (E_RNA) where: Base-Base interactions energy: -557.643 where: short stacking energy: -221.715 Base-Backbone interact. energy: -2.677 local terms energy: -257.544049 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: -93.600 (S_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: 486 Temperature: 1.100000 Total energy: -857.331087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.331087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.731087 (E_RNA) where: Base-Base interactions energy: -525.488 where: short stacking energy: -216.671 Base-Backbone interact. energy: -0.574 local terms energy: -237.669142 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -697.805520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.805520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205520 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -159.901 Base-Backbone interact. energy: -2.557 local terms energy: -218.620313 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -690.601320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.601320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601320 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.387 local terms energy: -229.241267 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -90.000 (S_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: 486 Temperature: 1.250000 Total energy: -609.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370331 (E_RNA) where: Base-Base interactions energy: -316.087 where: short stacking energy: -142.838 Base-Backbone interact. energy: -2.355 local terms energy: -197.928408 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: -93.600 (S_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: 486 Temperature: 1.300000 Total energy: -579.347889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.347889 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.797 local terms energy: -186.994845 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: -90.000 (S_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: 486 Temperature: 1.350000 Total energy: -558.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195589 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -128.019 Base-Backbone interact. energy: -1.537 local terms energy: -183.588465 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -998.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.993639 (E_RNA) where: Base-Base interactions energy: -617.919 where: short stacking energy: -259.059 Base-Backbone interact. energy: -2.813 local terms energy: -284.261119 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -965.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.230614 (E_RNA) where: Base-Base interactions energy: -600.991 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.778 local terms energy: -273.461402 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -919.292476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.292476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.692476 (E_RNA) where: Base-Base interactions energy: -552.156 where: short stacking energy: -225.973 Base-Backbone interact. energy: -0.188 local terms energy: -273.348628 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -925.665617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.665617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.665617 (E_RNA) where: Base-Base interactions energy: -573.523 where: short stacking energy: -243.715 Base-Backbone interact. energy: -1.760 local terms energy: -260.383207 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -90.000 (S_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: 487 Temperature: 1.100000 Total energy: -853.686974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.886974 (E_RNA) where: Base-Base interactions energy: -517.826 where: short stacking energy: -208.545 Base-Backbone interact. energy: -1.117 local terms energy: -242.944172 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -758.108612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.108612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108612 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.587 local terms energy: -232.574778 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -681.534875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.534875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334875 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -175.138 Base-Backbone interact. energy: 0.325 local terms energy: -204.387163 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -635.184608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.184608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384608 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.624 local terms energy: -201.354289 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: -91.800 (S_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: 487 Temperature: 1.300000 Total energy: -567.611272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811272 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.533 local terms energy: -201.016077 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: -91.800 (S_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: 487 Temperature: 1.350000 Total energy: -568.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614430 (E_RNA) where: Base-Base interactions energy: -293.739 where: short stacking energy: -131.262 Base-Backbone interact. energy: -1.492 local terms energy: -181.383202 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -976.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.488656 (E_RNA) where: Base-Base interactions energy: -615.325 where: short stacking energy: -243.294 Base-Backbone interact. energy: -1.422 local terms energy: -265.741709 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -989.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.208786 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.355 local terms energy: -288.865023 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -922.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.496966 (E_RNA) where: Base-Base interactions energy: -565.533 where: short stacking energy: -219.258 Base-Backbone interact. energy: -1.201 local terms energy: -261.763036 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -900.255478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.255478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.655478 (E_RNA) where: Base-Base interactions energy: -534.573 where: short stacking energy: -234.212 Base-Backbone interact. energy: -0.965 local terms energy: -271.117492 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: -93.600 (S_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: 488 Temperature: 1.100000 Total energy: -831.145611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.145611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.345611 (E_RNA) where: Base-Base interactions energy: -500.386 where: short stacking energy: -194.061 Base-Backbone interact. energy: 2.277 local terms energy: -241.236268 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -738.613614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.613614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813614 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -172.016 Base-Backbone interact. energy: 2.092 local terms energy: -235.375549 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -674.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566019 (E_RNA) where: Base-Base interactions energy: -348.928 where: short stacking energy: -162.351 Base-Backbone interact. energy: -1.121 local terms energy: -232.517076 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -596.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.945939 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -125.454 Base-Backbone interact. energy: 3.029 local terms energy: -185.931326 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: -91.800 (S_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: 488 Temperature: 1.300000 Total energy: -539.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.340225 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -118.990 Base-Backbone interact. energy: 3.277 local terms energy: -173.407605 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: -93.600 (S_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: 488 Temperature: 1.350000 Total energy: -589.220892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220892 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.942 local terms energy: -192.084081 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -986.255224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.255224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.255224 (E_RNA) where: Base-Base interactions energy: -626.108 where: short stacking energy: -242.278 Base-Backbone interact. energy: -0.297 local terms energy: -269.849971 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -972.067301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.067301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.267301 (E_RNA) where: Base-Base interactions energy: -606.607 where: short stacking energy: -238.877 Base-Backbone interact. energy: -0.961 local terms energy: -272.698967 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -91.800 (S_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: 489 Temperature: 1.000000 Total energy: -946.112313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.112313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.312313 (E_RNA) where: Base-Base interactions energy: -589.265 where: short stacking energy: -233.080 Base-Backbone interact. energy: -0.941 local terms energy: -264.106744 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: -91.800 (S_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: 489 Temperature: 1.050000 Total energy: -907.933250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.933250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.133250 (E_RNA) where: Base-Base interactions energy: -551.475 where: short stacking energy: -225.084 Base-Backbone interact. energy: 0.576 local terms energy: -265.234633 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: -91.800 (S_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: 489 Temperature: 1.100000 Total energy: -911.411904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.411904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.211904 (E_RNA) where: Base-Base interactions energy: -575.569 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.878 local terms energy: -246.764883 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -744.232261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.232261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.232261 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -189.364 Base-Backbone interact. energy: 0.889 local terms energy: -219.603379 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -635.302980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.302980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302980 (E_RNA) where: Base-Base interactions energy: -339.614 where: short stacking energy: -153.997 Base-Backbone interact. energy: 0.236 local terms energy: -205.925623 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -594.636324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036324 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -165.913 Base-Backbone interact. energy: 1.358 local terms energy: -188.113122 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: -93.600 (S_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: 489 Temperature: 1.300000 Total energy: -551.001824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.001824 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.841 local terms energy: -186.034162 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: -90.000 (S_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: 489 Temperature: 1.350000 Total energy: -573.797543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997543 (E_RNA) where: Base-Base interactions energy: -292.129 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.282 local terms energy: -189.586457 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: -91.800 (S_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: 490 Temperature: 0.900000 Total energy: -997.752982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.752982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.752982 (E_RNA) where: Base-Base interactions energy: -618.854 where: short stacking energy: -252.991 Base-Backbone interact. energy: -1.155 local terms energy: -287.743783 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -983.359857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.359857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.759857 (E_RNA) where: Base-Base interactions energy: -610.439 where: short stacking energy: -258.705 Base-Backbone interact. energy: -2.682 local terms energy: -276.638248 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -937.906126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.906126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.306126 (E_RNA) where: Base-Base interactions energy: -578.837 where: short stacking energy: -237.828 Base-Backbone interact. energy: 0.281 local terms energy: -265.749850 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -912.565904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.565904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.765904 (E_RNA) where: Base-Base interactions energy: -574.564 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.051 local terms energy: -245.150592 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: -91.800 (S_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: 490 Temperature: 1.100000 Total energy: -889.910102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.910102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.310102 (E_RNA) where: Base-Base interactions energy: -542.398 where: short stacking energy: -220.322 Base-Backbone interact. energy: -0.292 local terms energy: -253.619451 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -705.972539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.972539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372539 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -167.261 Base-Backbone interact. energy: -1.538 local terms energy: -210.118579 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -619.151125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551125 (E_RNA) where: Base-Base interactions energy: -311.907 where: short stacking energy: -135.539 Base-Backbone interact. energy: -1.196 local terms energy: -212.448524 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -603.088711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.488711 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.899 local terms energy: -194.477513 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: -93.600 (S_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: 490 Temperature: 1.300000 Total energy: -573.550613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.550613 (E_RNA) where: Base-Base interactions energy: -307.488 where: short stacking energy: -140.107 Base-Backbone interact. energy: 5.327 local terms energy: -181.389420 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: -90.000 (S_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: 490 Temperature: 1.350000 Total energy: -526.775860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375860 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -114.308 Base-Backbone interact. energy: -1.420 local terms energy: -185.944042 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: -86.400 (S_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: 491 Temperature: 0.900000 Total energy: -1014.066634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.066634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.466634 (E_RNA) where: Base-Base interactions energy: -633.341 where: short stacking energy: -244.895 Base-Backbone interact. energy: -0.041 local terms energy: -287.085211 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -995.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.031895 (E_RNA) where: Base-Base interactions energy: -627.009 where: short stacking energy: -246.891 Base-Backbone interact. energy: -1.153 local terms energy: -275.869461 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -926.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.524096 (E_RNA) where: Base-Base interactions energy: -570.005 where: short stacking energy: -239.520 Base-Backbone interact. energy: 0.254 local terms energy: -262.773264 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -912.981063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.981063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.381063 (E_RNA) where: Base-Base interactions energy: -550.601 where: short stacking energy: -229.334 Base-Backbone interact. energy: 0.245 local terms energy: -269.025387 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -93.600 (S_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: 491 Temperature: 1.100000 Total energy: -885.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.617897 (E_RNA) where: Base-Base interactions energy: -542.125 where: short stacking energy: -218.909 Base-Backbone interact. energy: -0.544 local terms energy: -250.948515 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -710.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.822943 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -186.786 Base-Backbone interact. energy: -0.789 local terms energy: -218.324434 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -640.132529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.132529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532529 (E_RNA) where: Base-Base interactions energy: -336.180 where: short stacking energy: -142.569 Base-Backbone interact. energy: 1.046 local terms energy: -211.398859 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -619.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984944 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -146.016 Base-Backbone interact. energy: 3.425 local terms energy: -215.067572 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: -91.800 (S_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: 491 Temperature: 1.300000 Total energy: -581.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319868 (E_RNA) where: Base-Base interactions energy: -306.352 where: short stacking energy: -135.593 Base-Backbone interact. energy: 4.245 local terms energy: -189.212264 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: -90.000 (S_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: 491 Temperature: 1.350000 Total energy: -555.179142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.179142 (E_RNA) where: Base-Base interactions energy: -277.626 where: short stacking energy: -127.022 Base-Backbone interact. energy: -1.790 local terms energy: -185.763854 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: -90.000 (S_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: 492 Temperature: 0.900000 Total energy: -988.317094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.317094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.517094 (E_RNA) where: Base-Base interactions energy: -621.380 where: short stacking energy: -249.451 Base-Backbone interact. energy: 1.297 local terms energy: -276.434481 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -985.449728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.449728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.649728 (E_RNA) where: Base-Base interactions energy: -618.079 where: short stacking energy: -241.792 Base-Backbone interact. energy: -1.135 local terms energy: -274.434770 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -91.800 (S_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: 492 Temperature: 1.000000 Total energy: -940.038129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.038129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.238129 (E_RNA) where: Base-Base interactions energy: -601.210 where: short stacking energy: -245.728 Base-Backbone interact. energy: 1.516 local terms energy: -248.543663 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: -91.800 (S_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: 492 Temperature: 1.050000 Total energy: -909.821900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.821900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.221900 (E_RNA) where: Base-Base interactions energy: -557.441 where: short stacking energy: -239.413 Base-Backbone interact. energy: -0.366 local terms energy: -258.415315 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: -93.600 (S_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: 492 Temperature: 1.100000 Total energy: -904.296211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696211 (E_RNA) where: Base-Base interactions energy: -558.686 where: short stacking energy: -227.190 Base-Backbone interact. energy: 1.198 local terms energy: -253.208030 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -704.664914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.664914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864914 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -154.784 Base-Backbone interact. energy: 2.391 local terms energy: -210.352811 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -674.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557030 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.699 local terms energy: -225.610639 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -609.809342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209342 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -154.704 Base-Backbone interact. energy: 1.228 local terms energy: -199.535364 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: -93.600 (S_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: 492 Temperature: 1.300000 Total energy: -588.665079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665079 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.150 local terms energy: -182.904815 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -90.000 (S_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: 492 Temperature: 1.350000 Total energy: -561.091300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.891300 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -129.239 Base-Backbone interact. energy: 0.533 local terms energy: -186.310735 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: -88.200 (S_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: 493 Temperature: 0.900000 Total energy: -981.192255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.192255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.192255 (E_RNA) where: Base-Base interactions energy: -612.183 where: short stacking energy: -252.993 Base-Backbone interact. energy: -1.539 local terms energy: -277.470998 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -970.517553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.917553 (E_RNA) where: Base-Base interactions energy: -615.246 where: short stacking energy: -238.040 Base-Backbone interact. energy: -2.048 local terms energy: -259.623633 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: -93.600 (S_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: 493 Temperature: 1.000000 Total energy: -935.880124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.880124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.280124 (E_RNA) where: Base-Base interactions energy: -577.360 where: short stacking energy: -234.104 Base-Backbone interact. energy: -1.468 local terms energy: -263.452031 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -69.729 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -917.917584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.917584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.317584 (E_RNA) where: Base-Base interactions energy: -565.828 where: short stacking energy: -231.676 Base-Backbone interact. energy: -0.533 local terms energy: -257.956896 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: -93.600 (S_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: 493 Temperature: 1.100000 Total energy: -898.802852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.802852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.602852 (E_RNA) where: Base-Base interactions energy: -559.760 where: short stacking energy: -235.061 Base-Backbone interact. energy: 2.966 local terms energy: -253.808286 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -701.797192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.797192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197192 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.524 local terms energy: -217.999538 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -657.242222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.242222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642222 (E_RNA) where: Base-Base interactions energy: -348.592 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.749 local terms energy: -214.301062 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: -93.600 (S_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: 493 Temperature: 1.250000 Total energy: -584.831467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.031467 (E_RNA) where: Base-Base interactions energy: -295.183 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.839 local terms energy: -197.009320 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: -91.800 (S_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: 493 Temperature: 1.300000 Total energy: -588.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.167195 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.768 local terms energy: -188.634552 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: -90.000 (S_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: 493 Temperature: 1.350000 Total energy: -554.981200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.981200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.381200 (E_RNA) where: Base-Base interactions energy: -286.336 where: short stacking energy: -112.320 Base-Backbone interact. energy: 3.211 local terms energy: -178.256705 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -997.954832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.954832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.154832 (E_RNA) where: Base-Base interactions energy: -625.929 where: short stacking energy: -257.790 Base-Backbone interact. energy: 0.743 local terms energy: -280.968774 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -74.242 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -972.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.836174 (E_RNA) where: Base-Base interactions energy: -612.512 where: short stacking energy: -241.202 Base-Backbone interact. energy: -1.416 local terms energy: -266.908424 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -951.056481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.056481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.456481 (E_RNA) where: Base-Base interactions energy: -603.770 where: short stacking energy: -236.896 Base-Backbone interact. energy: -1.789 local terms energy: -251.896694 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -903.475784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.475784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.875784 (E_RNA) where: Base-Base interactions energy: -548.655 where: short stacking energy: -243.050 Base-Backbone interact. energy: -1.405 local terms energy: -259.816196 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: -93.600 (S_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: 494 Temperature: 1.100000 Total energy: -876.365180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.365180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.765180 (E_RNA) where: Base-Base interactions energy: -550.364 where: short stacking energy: -211.094 Base-Backbone interact. energy: -2.106 local terms energy: -230.294837 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -709.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201365 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -174.261 Base-Backbone interact. energy: 5.023 local terms energy: -227.172770 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -93.600 (S_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: 494 Temperature: 1.200000 Total energy: -628.187069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.187069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787069 (E_RNA) where: Base-Base interactions energy: -339.947 where: short stacking energy: -158.976 Base-Backbone interact. energy: 5.234 local terms energy: -207.073781 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: -86.400 (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: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -594.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605645 (E_RNA) where: Base-Base interactions energy: -310.535 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.813 local terms energy: -189.257547 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -579.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743581 (E_RNA) where: Base-Base interactions energy: -290.514 where: short stacking energy: -138.445 Base-Backbone interact. energy: 0.904 local terms energy: -198.133970 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -555.471672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471672 (E_RNA) where: Base-Base interactions energy: -289.310 where: short stacking energy: -139.365 Base-Backbone interact. energy: -1.456 local terms energy: -174.705798 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -985.403871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.403871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.803871 (E_RNA) where: Base-Base interactions energy: -606.714 where: short stacking energy: -240.868 Base-Backbone interact. energy: -1.565 local terms energy: -283.524860 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -987.500017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.500017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.900017 (E_RNA) where: Base-Base interactions energy: -615.999 where: short stacking energy: -263.448 Base-Backbone interact. energy: 1.670 local terms energy: -279.570948 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -77.214 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -954.621560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.621560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.821560 (E_RNA) where: Base-Base interactions energy: -577.425 where: short stacking energy: -232.631 Base-Backbone interact. energy: -1.022 local terms energy: -284.374492 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: -91.800 (S_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: 495 Temperature: 1.050000 Total energy: -899.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.916555 (E_RNA) where: Base-Base interactions energy: -562.081 where: short stacking energy: -229.580 Base-Backbone interact. energy: -0.553 local terms energy: -247.282649 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: -90.000 (S_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: 495 Temperature: 1.100000 Total energy: -883.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.326551 (E_RNA) where: Base-Base interactions energy: -532.503 where: short stacking energy: -223.500 Base-Backbone interact. energy: -1.729 local terms energy: -257.094558 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -714.215014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.215014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.815014 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.981 local terms energy: -231.434505 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: -86.400 (S_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: 495 Temperature: 1.200000 Total energy: -651.929765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329765 (E_RNA) where: Base-Base interactions energy: -333.280 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.855 local terms energy: -224.194611 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -605.025884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425884 (E_RNA) where: Base-Base interactions energy: -307.187 where: short stacking energy: -132.091 Base-Backbone interact. energy: -0.689 local terms energy: -203.550575 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -644.685619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.685619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485619 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.659 local terms energy: -198.694484 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -556.279157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079157 (E_RNA) where: Base-Base interactions energy: -288.911 where: short stacking energy: -132.423 Base-Backbone interact. energy: 0.818 local terms energy: -179.986833 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -977.376050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.376050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.576050 (E_RNA) where: Base-Base interactions energy: -606.938 where: short stacking energy: -249.580 Base-Backbone interact. energy: -1.410 local terms energy: -277.228078 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -66.726 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -954.119046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.119046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.319046 (E_RNA) where: Base-Base interactions energy: -577.432 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.305 local terms energy: -284.582208 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -927.296982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.296982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.696982 (E_RNA) where: Base-Base interactions energy: -565.468 where: short stacking energy: -226.394 Base-Backbone interact. energy: 4.471 local terms energy: -272.700255 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -921.856458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.856458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.856458 (E_RNA) where: Base-Base interactions energy: -596.558 where: short stacking energy: -241.364 Base-Backbone interact. energy: -0.571 local terms energy: -234.728343 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: -90.000 (S_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: 496 Temperature: 1.100000 Total energy: -889.701176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.701176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.901176 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -228.086 Base-Backbone interact. energy: -1.469 local terms energy: -264.312229 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -704.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099841 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.617 local terms energy: -226.727689 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: -90.000 (S_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: 496 Temperature: 1.200000 Total energy: -630.050617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.050617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.250617 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.944 local terms energy: -203.880412 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -648.116374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.116374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516374 (E_RNA) where: Base-Base interactions energy: -346.763 where: short stacking energy: -143.474 Base-Backbone interact. energy: 0.546 local terms energy: -208.299978 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -599.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.231142 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.324 local terms energy: -206.812846 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -550.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.430373 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -133.586 Base-Backbone interact. energy: 0.885 local terms energy: -178.488779 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -995.980993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.980993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.380993 (E_RNA) where: Base-Base interactions energy: -627.851 where: short stacking energy: -251.509 Base-Backbone interact. energy: -0.707 local terms energy: -273.822985 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -959.584864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.584864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.984864 (E_RNA) where: Base-Base interactions energy: -615.340 where: short stacking energy: -235.641 Base-Backbone interact. energy: -0.699 local terms energy: -249.945992 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: -93.600 (S_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: 497 Temperature: 1.000000 Total energy: -938.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.822153 (E_RNA) where: Base-Base interactions energy: -576.046 where: short stacking energy: -247.734 Base-Backbone interact. energy: -0.512 local terms energy: -268.263419 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -900.513746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.513746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.913746 (E_RNA) where: Base-Base interactions energy: -554.768 where: short stacking energy: -214.960 Base-Backbone interact. energy: -1.047 local terms energy: -251.099056 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: -93.600 (S_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: 497 Temperature: 1.100000 Total energy: -886.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.660227 (E_RNA) where: Base-Base interactions energy: -559.942 where: short stacking energy: -229.743 Base-Backbone interact. energy: 2.010 local terms energy: -236.728765 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -694.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862524 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -171.352 Base-Backbone interact. energy: -1.288 local terms energy: -222.450544 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -90.000 (S_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: 497 Temperature: 1.200000 Total energy: -637.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569703 (E_RNA) where: Base-Base interactions energy: -333.368 where: short stacking energy: -137.106 Base-Backbone interact. energy: -1.019 local terms energy: -211.181949 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -613.242775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.242775 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -141.557 Base-Backbone interact. energy: 2.781 local terms energy: -180.953077 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -564.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.565827 (E_RNA) where: Base-Base interactions energy: -298.143 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.691 local terms energy: -171.731966 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -560.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579110 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.104 local terms energy: -157.134033 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -989.895531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.895531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.095531 (E_RNA) where: Base-Base interactions energy: -618.136 where: short stacking energy: -257.844 Base-Backbone interact. energy: -0.297 local terms energy: -279.662304 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -957.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.242794 (E_RNA) where: Base-Base interactions energy: -608.567 where: short stacking energy: -239.487 Base-Backbone interact. energy: -1.787 local terms energy: -254.889408 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: -91.800 (S_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: 498 Temperature: 1.000000 Total energy: -941.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.752643 (E_RNA) where: Base-Base interactions energy: -580.831 where: short stacking energy: -247.033 Base-Backbone interact. energy: -0.862 local terms energy: -268.059138 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: -91.800 (S_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: 498 Temperature: 1.050000 Total energy: -918.076489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.076489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.476489 (E_RNA) where: Base-Base interactions energy: -572.861 where: short stacking energy: -234.534 Base-Backbone interact. energy: -1.788 local terms energy: -249.827549 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: -93.600 (S_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: 498 Temperature: 1.100000 Total energy: -881.550910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.550910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.950910 (E_RNA) where: Base-Base interactions energy: -527.412 where: short stacking energy: -221.127 Base-Backbone interact. energy: -1.335 local terms energy: -259.203860 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -740.951075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.951075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.151075 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -185.695 Base-Backbone interact. energy: -0.774 local terms energy: -218.814783 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -633.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953888 (E_RNA) where: Base-Base interactions energy: -350.001 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.946 local terms energy: -191.006292 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: -91.800 (S_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: 498 Temperature: 1.250000 Total energy: -601.163824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.363824 (E_RNA) where: Base-Base interactions energy: -320.737 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.547 local terms energy: -188.079502 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: -91.800 (S_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: 498 Temperature: 1.300000 Total energy: -567.477345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477345 (E_RNA) where: Base-Base interactions energy: -293.019 where: short stacking energy: -139.456 Base-Backbone interact. energy: 0.101 local terms energy: -184.559207 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -612.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684786 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.081 local terms energy: -212.587725 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1001.270369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.270369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.670369 (E_RNA) where: Base-Base interactions energy: -615.181 where: short stacking energy: -246.197 Base-Backbone interact. energy: -1.636 local terms energy: -290.854251 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -965.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.159812 (E_RNA) where: Base-Base interactions energy: -590.564 where: short stacking energy: -249.350 Base-Backbone interact. energy: 0.485 local terms energy: -284.080234 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -919.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.784460 (E_RNA) where: Base-Base interactions energy: -572.194 where: short stacking energy: -235.618 Base-Backbone interact. energy: -0.347 local terms energy: -255.243029 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -900.350478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.350478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.750478 (E_RNA) where: Base-Base interactions energy: -538.993 where: short stacking energy: -217.127 Base-Backbone interact. energy: -0.153 local terms energy: -267.603995 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -93.600 (S_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: 499 Temperature: 1.100000 Total energy: -876.213786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.213786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.413786 (E_RNA) where: Base-Base interactions energy: -535.327 where: short stacking energy: -214.149 Base-Backbone interact. energy: 0.338 local terms energy: -249.424188 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -697.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601250 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -168.645 Base-Backbone interact. energy: -1.965 local terms energy: -209.745379 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -608.338134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738134 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.990 local terms energy: -180.345521 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: -93.600 (S_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: 499 Temperature: 1.250000 Total energy: -605.480567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280567 (E_RNA) where: Base-Base interactions energy: -317.340 where: short stacking energy: -161.164 Base-Backbone interact. energy: 1.055 local terms energy: -200.995673 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -600.797952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.197952 (E_RNA) where: Base-Base interactions energy: -309.276 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.593 local terms energy: -197.328858 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -573.616793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816793 (E_RNA) where: Base-Base interactions energy: -302.936 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.793 local terms energy: -178.087997 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1004.071477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.071477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.471477 (E_RNA) where: Base-Base interactions energy: -615.384 where: short stacking energy: -242.790 Base-Backbone interact. energy: -0.603 local terms energy: -294.484619 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -83.619 Dist. restrs. and SS energy: -93.600 (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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -960.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.391909 (E_RNA) where: Base-Base interactions energy: -590.666 where: short stacking energy: -243.015 Base-Backbone interact. energy: -0.801 local terms energy: -276.924895 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -935.377074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.377074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.777074 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -250.274 Base-Backbone interact. energy: -0.059 local terms energy: -266.982703 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -72.539 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -891.416708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.416708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.416708 (E_RNA) where: Base-Base interactions energy: -553.151 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.134 local terms energy: -247.132106 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -903.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.558768 (E_RNA) where: Base-Base interactions energy: -528.543 where: short stacking energy: -228.231 Base-Backbone interact. energy: -1.144 local terms energy: -279.871960 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -693.751738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.751738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751738 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.016 local terms energy: -214.611163 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -634.090021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.090021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690021 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -164.810 Base-Backbone interact. energy: 0.415 local terms energy: -208.731356 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: -86.400 (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: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -602.640249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.840249 (E_RNA) where: Base-Base interactions energy: -297.202 where: short stacking energy: -119.836 Base-Backbone interact. energy: -1.048 local terms energy: -212.590825 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -586.610302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810302 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -145.698 Base-Backbone interact. energy: -1.755 local terms energy: -183.439469 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: -91.800 (S_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: 500 Temperature: 1.350000 Total energy: -535.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689120 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.641 local terms energy: -168.568086 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -991.136740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.136740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.136740 (E_RNA) where: Base-Base interactions energy: -621.954 where: short stacking energy: -245.562 Base-Backbone interact. energy: -1.458 local terms energy: -277.725024 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -90.000 (S_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: 501 Temperature: 0.950000 Total energy: -958.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.952584 (E_RNA) where: Base-Base interactions energy: -594.602 where: short stacking energy: -246.861 Base-Backbone interact. energy: -0.628 local terms energy: -271.721887 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -950.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.789272 (E_RNA) where: Base-Base interactions energy: -577.650 where: short stacking energy: -228.688 Base-Backbone interact. energy: -1.535 local terms energy: -279.605091 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: -91.800 (S_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: 501 Temperature: 1.050000 Total energy: -941.353204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.353204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.753204 (E_RNA) where: Base-Base interactions energy: -575.324 where: short stacking energy: -216.592 Base-Backbone interact. energy: -1.049 local terms energy: -271.380793 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -856.007646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.007646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.807646 (E_RNA) where: Base-Base interactions energy: -520.452 where: short stacking energy: -211.025 Base-Backbone interact. energy: 0.743 local terms energy: -248.098592 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -748.279569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.279569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.479569 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -179.731 Base-Backbone interact. energy: -1.905 local terms energy: -231.380902 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -634.509072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.509072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909072 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.066 local terms energy: -210.479389 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: -93.600 (S_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: 501 Temperature: 1.250000 Total energy: -593.080308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.480308 (E_RNA) where: Base-Base interactions energy: -295.089 where: short stacking energy: -138.177 Base-Backbone interact. energy: 1.092 local terms energy: -205.483298 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -574.079635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.279635 (E_RNA) where: Base-Base interactions energy: -301.840 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.356 local terms energy: -180.796116 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: -91.800 (S_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: 501 Temperature: 1.350000 Total energy: -543.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.316520 (E_RNA) where: Base-Base interactions energy: -284.442 where: short stacking energy: -124.154 Base-Backbone interact. energy: -1.496 local terms energy: -169.378177 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 48174564 moves confirmed later: 54401654 all moves confirmed: 102576218 percent of confirmed moves: 12.822027 current total energy: -932.209490 recalc. total energy: -932.209490 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 43984390 moves confirmed later: 48607655 all moves confirmed: 92592045 percent of confirmed moves: 11.574006 current total energy: -894.282818 recalc. total energy: -894.282818 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 57697248 moves confirmed later: 66828485 all moves confirmed: 124525733 percent of confirmed moves: 15.565717 current total energy: -912.911189 recalc. total energy: -912.911189 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41785131 moves confirmed later: 45600320 all moves confirmed: 87385451 percent of confirmed moves: 10.923181 current total energy: -841.148921 recalc. total energy: -841.148921 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 44842591 moves confirmed later: 49556975 all moves confirmed: 94399566 percent of confirmed moves: 11.799946 current total energy: -773.420191 recalc. total energy: -773.420191 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 59667536 moves confirmed later: 69294275 all moves confirmed: 128961811 percent of confirmed moves: 16.120226 current total energy: -646.591522 recalc. total energy: -646.591522 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 58479871 moves confirmed later: 67912957 all moves confirmed: 126392828 percent of confirmed moves: 15.799103 current total energy: -553.518029 recalc. total energy: -553.518029 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 70417503 moves confirmed later: 83748807 all moves confirmed: 154166310 percent of confirmed moves: 19.270789 current total energy: -552.266758 recalc. total energy: -552.266758 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 69731552 moves confirmed later: 82870397 all moves confirmed: 152601949 percent of confirmed moves: 19.075244 current total energy: -493.349874 recalc. total energy: -493.349874 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 67501919 moves confirmed later: 79854607 all moves confirmed: 147356526 percent of confirmed moves: 18.419566 current total energy: -456.250090 recalc. total energy: -456.250090 out arg RESULTS//1/vhl_nu7-8f69c418_01 Time of doing 8000000 iterations: 10199.833 seconds